Molecule SMILES: CC1(O)CC1([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.47258, 1.48087, 1.12239
Dipole moment mu (Debye): 5.2741
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1117.3679
Zero-point vibrational energy (Hartree): 0.146479
Internal energy at 0 K (Hartree): -476.249812
Internal energy at 298.15 K (Hartree): -476.24079
Enthalpy at 298.15 K (Hartree): -476.239846
Free energy at 298.15 K (Hartree): -476.28304
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1716.7999905731
Atomization energy at 298.15 K (kcal/mol): -1727.1356913121
Atomization enthalpy at 298.15 K (kcal/mol): -1737.211603325
Atomization free energy at 298.15 K (kcal/mol): -1594.2612880711