Molecule SMILES: OC12CC1C(C2)OC=O
Rotational constants A, B, C (GHz): 4.63591, 0.83193, 0.79489
Dipole moment mu (Debye): 5.1608
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1428.1547
Zero-point vibrational energy (Hartree): 0.134071
Internal energy at 0 K (Hartree): -458.94625
Internal energy at 298.15 K (Hartree): -458.937635
Enthalpy at 298.15 K (Hartree): -458.93669
Free energy at 298.15 K (Hartree): -458.980747
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1675.2588947731
Atomization energy at 298.15 K (kcal/mol): -1684.96206644
Atomization enthalpy at 298.15 K (kcal/mol): -1694.444354939
Atomization free energy at 298.15 K (kcal/mol): -1560.510088997