Molecule SMILES: CC1(C([NH3+])C1O)C([O-])=O
Rotational constants A, B, C (GHz): 2.63829, 1.21241, 1.12275
Dipole moment mu (Debye): 13.2651
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.1778
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1163.6631
Zero-point vibrational energy (Hartree): 0.146399
Internal energy at 0 K (Hartree): -476.169941
Internal energy at 298.15 K (Hartree): -476.160528
Enthalpy at 298.15 K (Hartree): -476.159584
Free energy at 298.15 K (Hartree): -476.203994
Heat capacity at 298.15 K (cal/mol K): 34.797
Atomization energy at 0 K (kcal/mol): -1666.6802192341
Atomization energy at 298.15 K (kcal/mol): -1676.7705639541
Atomization enthalpy at 298.15 K (kcal/mol): -1686.8464759671
Atomization free energy at 298.15 K (kcal/mol): -1544.6592116571