Molecule SMILES: COC1CC2(O)CCC12
Rotational constants A, B, C (GHz): 3.1106, 1.18273, 1.01025
Dipole moment mu (Debye): 1.7157
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1260.1735
Zero-point vibrational energy (Hartree): 0.181361
Internal energy at 0 K (Hartree): -424.188281
Internal energy at 298.15 K (Hartree): -424.179068
Enthalpy at 298.15 K (Hartree): -424.178124
Free energy at 298.15 K (Hartree): -424.222299
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -1963.1261384871
Atomization energy at 298.15 K (kcal/mol): -1976.008898257
Atomization enthalpy at 298.15 K (kcal/mol): -1987.8637982851
Atomization free energy at 298.15 K (kcal/mol): -1821.5908560281