Molecule SMILES: COC1CC2CC2(O)C1
Rotational constants A, B, C (GHz): 3.50047, 1.11134, 1.05175
Dipole moment mu (Debye): 2.4971
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1245.9229
Zero-point vibrational energy (Hartree): 0.182409
Internal energy at 0 K (Hartree): -424.213439
Internal energy at 298.15 K (Hartree): -424.20458
Enthalpy at 298.15 K (Hartree): -424.203636
Free energy at 298.15 K (Hartree): -424.246628
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -1978.9130099091
Atomization energy at 298.15 K (kcal/mol): -1992.0179078651
Atomization enthalpy at 298.15 K (kcal/mol): -2003.872807893
Atomization free energy at 298.15 K (kcal/mol): -1836.8575224891