Molecule SMILES: C1CC1CC2(CC2)C=O
Rotational constants A, B, C (GHz): 3.10645, 0.96444, 0.87282
Dipole moment mu (Debye): 2.7143
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1421.2055
Zero-point vibrational energy (Hartree): 0.181359
Internal energy at 0 K (Hartree): -387.077654
Internal energy at 298.15 K (Hartree): -387.068337
Enthalpy at 298.15 K (Hartree): -387.067393
Free energy at 298.15 K (Hartree): -387.112483
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -2030.382553107
Atomization energy at 298.15 K (kcal/mol): -2043.2006794501
Atomization enthalpy at 298.15 K (kcal/mol): -2055.055579478
Atomization free energy at 298.15 K (kcal/mol): -1889.6122041191