Molecule SMILES: CCC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 4.43577, 1.81709, 1.3579
Dipole moment mu (Debye): 5.082
Isotropic polarizability alpha (Bohr^3): 56.64
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 880.8938
Zero-point vibrational energy (Hartree): 0.13681
Internal energy at 0 K (Hartree): -362.953848
Internal energy at 298.15 K (Hartree): -362.945957
Enthalpy at 298.15 K (Hartree): -362.945013
Free energy at 298.15 K (Hartree): -362.98614
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1475.451871556
Atomization energy at 298.15 K (kcal/mol): -1484.7195519771
Atomization enthalpy at 298.15 K (kcal/mol): -1493.610726998
Atomization free energy at 298.15 K (kcal/mol): -1370.836081112