Molecule SMILES: CCC(CC[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.24414, 1.13231, 0.85326
Dipole moment mu (Debye): 6.3023
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1440.5223
Zero-point vibrational energy (Hartree): 0.19449
Internal energy at 0 K (Hartree): -441.529631
Internal energy at 298.15 K (Hartree): -441.519482
Enthalpy at 298.15 K (Hartree): -441.518538
Free energy at 298.15 K (Hartree): -441.564955
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -2028.3795443791
Atomization energy at 298.15 K (kcal/mol): -2041.5628809601
Atomization enthalpy at 298.15 K (kcal/mol): -2054.010776993
Atomization free energy at 298.15 K (kcal/mol): -1880.670200869