Molecule SMILES: COC1(CC1)C1CO1
Rotational constants A, B, C (GHz): 3.88265, 1.54792, 1.29544
Dipole moment mu (Debye): 1.5545
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 991.1215
Zero-point vibrational energy (Hartree): 0.151951
Internal energy at 0 K (Hartree): -384.882035
Internal energy at 298.15 K (Hartree): -384.873708
Enthalpy at 298.15 K (Hartree): -384.872764
Free energy at 298.15 K (Hartree): -384.915249
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1675.144688135
Atomization energy at 298.15 K (kcal/mol): -1685.917135138
Atomization enthalpy at 298.15 K (kcal/mol): -1695.99367466
Atomization free energy at 298.15 K (kcal/mol): -1555.6029686171