Molecule SMILES: OC1C2CCC2C1C=O
Rotational constants A, B, C (GHz): 2.41059, 1.50014, 1.18035
Dipole moment mu (Debye): 2.4162
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1104.4597
Zero-point vibrational energy (Hartree): 0.159086
Internal energy at 0 K (Hartree): -422.998345
Internal energy at 298.15 K (Hartree): -422.989857
Enthalpy at 298.15 K (Hartree): -422.988913
Free energy at 298.15 K (Hartree): -423.032786
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1844.282208977
Atomization energy at 298.15 K (kcal/mol): -1855.8428072841
Atomization enthalpy at 298.15 K (kcal/mol): -1866.511715302
Atomization free energy at 298.15 K (kcal/mol): -1716.3833245971