Molecule SMILES: O=CC1C2CC1C2=O
Rotational constants A, B, C (GHz): 5.87188, 1.43446, 1.37595
Dipole moment mu (Debye): 1.5469
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 880.9697
Zero-point vibrational energy (Hartree): 0.10676
Internal energy at 0 K (Hartree): -382.505828
Internal energy at 298.15 K (Hartree): -382.499118
Enthalpy at 298.15 K (Hartree): -382.498174
Free energy at 298.15 K (Hartree): -382.536977
Heat capacity at 298.15 K (cal/mol K): 24.774
Atomization energy at 0 K (kcal/mol): -1439.7566496001
Atomization energy at 298.15 K (kcal/mol): -1447.9895676801
Atomization enthalpy at 298.15 K (kcal/mol): -1455.694123182
Atomization free energy at 298.15 K (kcal/mol): -1345.6610475411