Molecule SMILES: CC[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 6.15033, 1.33409, 1.23569
Dipole moment mu (Debye): 5.3151
Isotropic polarizability alpha (Bohr^3): 57.48
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 983.9296
Zero-point vibrational energy (Hartree): 0.136774
Internal energy at 0 K (Hartree): -362.945907
Internal energy at 298.15 K (Hartree): -362.938068
Enthalpy at 298.15 K (Hartree): -362.937124
Free energy at 298.15 K (Hartree): -362.978657
Heat capacity at 298.15 K (cal/mol K): 27.354
Atomization energy at 0 K (kcal/mol): -1470.468822587
Atomization energy at 298.15 K (kcal/mol): -1479.769133476
Atomization enthalpy at 298.15 K (kcal/mol): -1488.660308497
Atomization free energy at 298.15 K (kcal/mol): -1366.140431265