Molecule SMILES: CC1CC1(O)CC1CC1
Rotational constants A, B, C (GHz): 4.09635, 0.85349, 0.80355
Dipole moment mu (Debye): 1.3998
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1551.2961
Zero-point vibrational energy (Hartree): 0.204359
Internal energy at 0 K (Hartree): -388.267338
Internal energy at 298.15 K (Hartree): -388.25738
Enthalpy at 298.15 K (Hartree): -388.256436
Free energy at 298.15 K (Hartree): -388.302115
Heat capacity at 298.15 K (cal/mol K): 38.036
Atomization energy at 0 K (kcal/mol): -2149.068350349
Atomization energy at 298.15 K (kcal/mol): -2163.2613489111
Atomization enthalpy at 298.15 K (kcal/mol): -2176.302240949
Atomization free energy at 298.15 K (kcal/mol): -1994.8944091211