Molecule SMILES: CC1CC1(O)C1CC1
Rotational constants A, B, C (GHz): 3.98267, 1.40981, 1.25292
Dipole moment mu (Debye): 1.3036
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1063.5975
Zero-point vibrational energy (Hartree): 0.175903
Internal energy at 0 K (Hartree): -348.977994
Internal energy at 298.15 K (Hartree): -348.969318
Enthalpy at 298.15 K (Hartree): -348.968374
Free energy at 298.15 K (Hartree): -349.010837
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1871.6930571151
Atomization energy at 298.15 K (kcal/mol): -1884.024236474
Atomization enthalpy at 298.15 K (kcal/mol): -1895.286768006
Atomization free energy at 298.15 K (kcal/mol): -1738.803593658