Molecule SMILES: CC1(COC1)C2CCC2
Rotational constants A, B, C (GHz): 3.03067, 1.06985, 1.0479
Dipole moment mu (Debye): 1.8705
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1310.1115
Zero-point vibrational energy (Hartree): 0.206151
Internal energy at 0 K (Hartree): -388.259129
Internal energy at 298.15 K (Hartree): -388.24994
Enthalpy at 298.15 K (Hartree): -388.248996
Free energy at 298.15 K (Hartree): -388.293558
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -2143.917128968
Atomization energy at 298.15 K (kcal/mol): -2158.592681951
Atomization enthalpy at 298.15 K (kcal/mol): -2171.633573989
Atomization free energy at 298.15 K (kcal/mol): -1989.524814608