Molecule SMILES: COC1C2CC1(O2)C=O
Rotational constants A, B, C (GHz): 1.99729, 1.82988, 1.14147
Dipole moment mu (Debye): 1.1854
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1087.6685
Zero-point vibrational energy (Hartree): 0.133388
Internal energy at 0 K (Hartree): -458.883516
Internal energy at 298.15 K (Hartree): -458.87495
Enthalpy at 298.15 K (Hartree): -458.874006
Free energy at 298.15 K (Hartree): -458.917208
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1635.8927451671
Atomization energy at 298.15 K (kcal/mol): -1645.6266647751
Atomization enthalpy at 298.15 K (kcal/mol): -1655.1095807831
Atomization free energy at 298.15 K (kcal/mol): -1520.638794646