Molecule SMILES: O=CC12CC1OC1CC21
Rotational constants A, B, C (GHz): 3.53462, 1.37758, 1.22258
Dipole moment mu (Debye): 2.6857
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1036.0704
Zero-point vibrational energy (Hartree): 0.135945
Internal energy at 0 K (Hartree): -421.80106
Internal energy at 298.15 K (Hartree): -421.793724
Enthalpy at 298.15 K (Hartree): -421.79278
Free energy at 298.15 K (Hartree): -421.832774
Heat capacity at 298.15 K (cal/mol K): 28.949
Atomization energy at 0 K (kcal/mol): -1720.8267158261
Atomization energy at 298.15 K (kcal/mol): -1731.333099013
Atomization enthalpy at 298.15 K (kcal/mol): -1740.816015021
Atomization free energy at 298.15 K (kcal/mol): -1604.587576175