Molecule SMILES: CC1CC1(O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.67148, 1.20742, 1.12719
Dipole moment mu (Debye): 1.3751
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1264.3673
Zero-point vibrational energy (Hartree): 0.203446
Internal energy at 0 K (Hartree): -388.268881
Internal energy at 298.15 K (Hartree): -388.258749
Enthalpy at 298.15 K (Hartree): -388.257805
Free energy at 298.15 K (Hartree): -388.303484
Heat capacity at 298.15 K (cal/mol K): 39.134
Atomization energy at 0 K (kcal/mol): -2150.0365967361
Atomization energy at 298.15 K (kcal/mol): -2164.1204087321
Atomization enthalpy at 298.15 K (kcal/mol): -2177.16130077
Atomization free energy at 298.15 K (kcal/mol): -1995.7534689421