Molecule SMILES: O=C1C=CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.10675, 1.50707, 1.14014
Dipole moment mu (Debye): 1.6965
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.094
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1027.9717
Zero-point vibrational energy (Hartree): 0.11396
Internal energy at 0 K (Hartree): -420.668612
Internal energy at 298.15 K (Hartree): -420.661527
Enthalpy at 298.15 K (Hartree): -420.660583
Free energy at 298.15 K (Hartree): -420.700273
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1638.0570237081
Atomization energy at 298.15 K (kcal/mol): -1646.943806166
Atomization enthalpy at 298.15 K (kcal/mol): -1655.240730164
Atomization free energy at 298.15 K (kcal/mol): -1535.155587852