Molecule SMILES: CC1(OC1C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.33744, 1.13224, 0.96168
Dipole moment mu (Debye): 15.9227
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.1745
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1234.0271
Zero-point vibrational energy (Hartree): 0.144401
Internal energy at 0 K (Hartree): -476.158494
Internal energy at 298.15 K (Hartree): -476.149169
Enthalpy at 298.15 K (Hartree): -476.148224
Free energy at 298.15 K (Hartree): -476.193161
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1659.4971237111
Atomization energy at 298.15 K (kcal/mol): -1669.6426892231
Atomization enthalpy at 298.15 K (kcal/mol): -1679.717973727
Atomization free energy at 298.15 K (kcal/mol): -1537.86140666