Molecule SMILES: CC12CC1CCCC2=O
Rotational constants A, B, C (GHz): 2.18991, 1.80747, 1.19797
Dipole moment mu (Debye): 3.1227
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1111.5643
Zero-point vibrational energy (Hartree): 0.183945
Internal energy at 0 K (Hartree): -387.124828
Internal energy at 298.15 K (Hartree): -387.116383
Enthalpy at 298.15 K (Hartree): -387.115439
Free energy at 298.15 K (Hartree): -387.157536
Heat capacity at 298.15 K (cal/mol K): 33.294
Atomization energy at 0 K (kcal/mol): -2059.984662673
Atomization energy at 298.15 K (kcal/mol): -2073.3499768641
Atomization enthalpy at 298.15 K (kcal/mol): -2085.204876892
Atomization free energy at 298.15 K (kcal/mol): -1917.8833670961