Molecule SMILES: CC1C2CCOCC1O2
Rotational constants A, B, C (GHz): 2.0972, 1.77488, 1.67915
Dipole moment mu (Debye): 0.9509
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1001.5216
Zero-point vibrational energy (Hartree): 0.184827
Internal energy at 0 K (Hartree): -424.216094
Internal energy at 298.15 K (Hartree): -424.20825
Enthalpy at 298.15 K (Hartree): -424.207305
Free energy at 298.15 K (Hartree): -424.247884
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1980.5790463041
Atomization energy at 298.15 K (kcal/mol): -1994.3208658951
Atomization enthalpy at 298.15 K (kcal/mol): -2006.1751384141
Atomization free energy at 298.15 K (kcal/mol): -1837.6456737931