Molecule SMILES: OC1C2CC1(OC2)C=O
Rotational constants A, B, C (GHz): 2.70604, 1.70507, 1.2924
Dipole moment mu (Debye): 2.0819
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 986.6479
Zero-point vibrational energy (Hartree): 0.13591
Internal energy at 0 K (Hartree): -458.93975
Internal energy at 298.15 K (Hartree): -458.93212
Enthalpy at 298.15 K (Hartree): -458.931176
Free energy at 298.15 K (Hartree): -458.971792
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1671.1800862731
Atomization energy at 298.15 K (kcal/mol): -1681.5013543051
Atomization enthalpy at 298.15 K (kcal/mol): -1690.984270313
Atomization free energy at 298.15 K (kcal/mol): -1554.890745902