Molecule SMILES: O=CC12OC3CC1C23
Rotational constants A, B, C (GHz): 5.11167, 1.80973, 1.5986
Dipole moment mu (Debye): 2.7697
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 791.8213
Zero-point vibrational energy (Hartree): 0.106665
Internal energy at 0 K (Hartree): -382.477275
Internal energy at 298.15 K (Hartree): -382.470964
Enthalpy at 298.15 K (Hartree): -382.470019
Free energy at 298.15 K (Hartree): -382.507811
Heat capacity at 298.15 K (cal/mol K): 24.005
Atomization energy at 0 K (kcal/mol): -1421.8393851231
Atomization energy at 298.15 K (kcal/mol): -1430.322679294
Atomization enthalpy at 298.15 K (kcal/mol): -1438.026607287
Atomization free energy at 298.15 K (kcal/mol): -1327.359120047