Molecule SMILES: CC1=C2CCC2C(=O)C1
Rotational constants A, B, C (GHz): 2.10805, 1.81181, 1.05783
Dipole moment mu (Debye): 2.6849
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1155.3911
Zero-point vibrational energy (Hartree): 0.159047
Internal energy at 0 K (Hartree): -385.901215
Internal energy at 298.15 K (Hartree): -385.892916
Enthalpy at 298.15 K (Hartree): -385.891972
Free energy at 298.15 K (Hartree): -385.934195
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1920.00811257
Atomization energy at 298.15 K (kcal/mol): -1931.6879375871
Atomization enthalpy at 298.15 K (kcal/mol): -1942.356845605
Atomization free energy at 298.15 K (kcal/mol): -1791.4484612131