Molecule SMILES: OC1CC1C12CC1CO2
Rotational constants A, B, C (GHz): 3.30775, 1.30992, 1.15259
Dipole moment mu (Debye): 2.4076
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1121.5063
Zero-point vibrational energy (Hartree): 0.159067
Internal energy at 0 K (Hartree): -422.95958
Internal energy at 298.15 K (Hartree): -422.951459
Enthalpy at 298.15 K (Hartree): -422.950514
Free energy at 298.15 K (Hartree): -422.992524
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1819.9568225921
Atomization energy at 298.15 K (kcal/mol): -1831.747716702
Atomization enthalpy at 298.15 K (kcal/mol): -1842.415997211
Atomization free energy at 298.15 K (kcal/mol): -1691.1185572391