Molecule SMILES: CC1C2C3CC3CC12O
Rotational constants A, B, C (GHz): 2.31995, 1.6898, 1.31651
Dipole moment mu (Debye): 1.2478
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1074.3329
Zero-point vibrational energy (Hartree): 0.183428
Internal energy at 0 K (Hartree): -387.062147
Internal energy at 298.15 K (Hartree): -387.053816
Enthalpy at 298.15 K (Hartree): -387.052872
Free energy at 298.15 K (Hartree): -387.094362
Heat capacity at 298.15 K (cal/mol K): 33.826
Atomization energy at 0 K (kcal/mol): -2020.651771044
Atomization energy at 298.15 K (kcal/mol): -2034.0886212611
Atomization enthalpy at 298.15 K (kcal/mol): -2045.943521289
Atomization free energy at 298.15 K (kcal/mol): -1878.2411135301