Molecule SMILES: CC[NH2+]CC(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.1442, 1.06259, 0.96137
Dipole moment mu (Debye): 4.9723
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1391.7611
Zero-point vibrational energy (Hartree): 0.18319
Internal energy at 0 K (Hartree): -457.571338
Internal energy at 298.15 K (Hartree): -457.56122
Enthalpy at 298.15 K (Hartree): -457.560276
Free energy at 298.15 K (Hartree): -457.607284
Heat capacity at 298.15 K (cal/mol K): 36.605
Atomization energy at 0 K (kcal/mol): -1905.9468908981
Atomization energy at 298.15 K (kcal/mol): -1918.2605000051
Atomization enthalpy at 298.15 K (kcal/mol): -1930.115400033
Atomization free energy at 298.15 K (kcal/mol): -1765.005231953