Molecule SMILES: CC1CC1C1(O)CC1C
Rotational constants A, B, C (GHz): 2.79323, 1.12824, 0.97987
Dipole moment mu (Debye): 1.2539
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1354.714
Zero-point vibrational energy (Hartree): 0.203965
Internal energy at 0 K (Hartree): -388.264857
Internal energy at 298.15 K (Hartree): -388.254727
Enthalpy at 298.15 K (Hartree): -388.253782
Free energy at 298.15 K (Hartree): -388.299882
Heat capacity at 298.15 K (cal/mol K): 38.698
Atomization energy at 0 K (kcal/mol): -2147.5115005201
Atomization energy at 298.15 K (kcal/mol): -2161.5965675341
Atomization enthalpy at 298.15 K (kcal/mol): -2174.636832063
Atomization free energy at 298.15 K (kcal/mol): -1993.4931815241