Molecule SMILES: O=C1C2CC2CC11CC1
Rotational constants A, B, C (GHz): 2.71993, 1.678, 1.27129
Dipole moment mu (Debye): 3.1145
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1038.7851
Zero-point vibrational energy (Hartree): 0.160888
Internal energy at 0 K (Hartree): -385.905036
Internal energy at 298.15 K (Hartree): -385.897463
Enthalpy at 298.15 K (Hartree): -385.896519
Free energy at 298.15 K (Hartree): -385.93702
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1922.405824459
Atomization energy at 298.15 K (kcal/mol): -1934.54122101
Atomization enthalpy at 298.15 K (kcal/mol): -1945.210129028
Atomization free energy at 298.15 K (kcal/mol): -1793.221174138