Molecule SMILES: CC(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 4.30196, 1.82583, 1.35083
Dipole moment mu (Debye): 14.6499
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.1706
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1383
Electronic spatial extent r2 (Bohr^2): 873.4033
Zero-point vibrational energy (Hartree): 0.135678
Internal energy at 0 K (Hartree): -362.87621
Internal energy at 298.15 K (Hartree): -362.867766
Enthalpy at 298.15 K (Hartree): -362.866822
Free energy at 298.15 K (Hartree): -362.909906
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1426.7333278141
Atomization energy at 298.15 K (kcal/mol): -1435.6539957581
Atomization enthalpy at 298.15 K (kcal/mol): -1444.545170779
Atomization free energy at 298.15 K (kcal/mol): -1322.998560006