Molecule SMILES: CC1CC2COCC1O2
Rotational constants A, B, C (GHz): 2.38582, 1.77982, 1.56763
Dipole moment mu (Debye): 0.7542
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 994.5142
Zero-point vibrational energy (Hartree): 0.186022
Internal energy at 0 K (Hartree): -424.24123
Internal energy at 298.15 K (Hartree): -424.233747
Enthalpy at 298.15 K (Hartree): -424.232803
Free energy at 298.15 K (Hartree): -424.272784
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1996.352112528
Atomization energy at 298.15 K (kcal/mol): -2010.3204628681
Atomization enthalpy at 298.15 K (kcal/mol): -2022.175362896
Atomization free energy at 298.15 K (kcal/mol): -1853.2706478931