Molecule SMILES: CC1CC=CC1C=O
Rotational constants A, B, C (GHz): 2.91163, 1.88897, 1.29188
Dipole moment mu (Debye): 2.9236
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 967.3825
Zero-point vibrational energy (Hartree): 0.153687
Internal energy at 0 K (Hartree): -347.8277
Internal energy at 298.15 K (Hartree): -347.819762
Enthalpy at 298.15 K (Hartree): -347.818817
Free energy at 298.15 K (Hartree): -347.860409
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1777.724839383
Atomization energy at 298.15 K (kcal/mol): -1788.7420148961
Atomization enthalpy at 298.15 K (kcal/mol): -1798.817926909
Atomization free energy at 298.15 K (kcal/mol): -1658.1222514921