Molecule SMILES: O=CC12COC1C1CC21
Rotational constants A, B, C (GHz): 2.83261, 1.60796, 1.34172
Dipole moment mu (Debye): 2.6505
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 987.7568
Zero-point vibrational energy (Hartree): 0.13552
Internal energy at 0 K (Hartree): -421.764236
Internal energy at 298.15 K (Hartree): -421.756701
Enthalpy at 298.15 K (Hartree): -421.755757
Free energy at 298.15 K (Hartree): -421.797138
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1697.71932441
Atomization energy at 298.15 K (kcal/mol): -1708.100833306
Atomization enthalpy at 298.15 K (kcal/mol): -1717.583749314
Atomization free energy at 298.15 K (kcal/mol): -1582.2256654511