Molecule SMILES: CC[NH2+]CC(C)C([O-])=O
Rotational constants A, B, C (GHz): 3.67711, 0.67073, 0.58899
Dipole moment mu (Debye): 15.9516
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.1634
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 1907.3486
Zero-point vibrational energy (Hartree): 0.192789
Internal energy at 0 K (Hartree): -441.456385
Internal energy at 298.15 K (Hartree): -441.445373
Enthalpy at 298.15 K (Hartree): -441.444428
Free energy at 298.15 K (Hartree): -441.494187
Heat capacity at 298.15 K (cal/mol K): 38.301
Atomization energy at 0 K (kcal/mol): -1982.4170201651
Atomization energy at 298.15 K (kcal/mol): -1995.0588164791
Atomization enthalpy at 298.15 K (kcal/mol): -2007.5060850031
Atomization free energy at 298.15 K (kcal/mol): -1836.2626439571