Molecule SMILES: O=CC12CC3OC1C23
Rotational constants A, B, C (GHz): 5.07681, 1.78469, 1.58244
Dipole moment mu (Debye): 2.5122
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 793.3759
Zero-point vibrational energy (Hartree): 0.106748
Internal energy at 0 K (Hartree): -382.477115
Internal energy at 298.15 K (Hartree): -382.470769
Enthalpy at 298.15 K (Hartree): -382.469825
Free energy at 298.15 K (Hartree): -382.50773
Heat capacity at 298.15 K (cal/mol K): 24.024
Atomization energy at 0 K (kcal/mol): -1421.7389836831
Atomization energy at 298.15 K (kcal/mol): -1430.200315039
Atomization enthalpy at 298.15 K (kcal/mol): -1437.904870541
Atomization free energy at 298.15 K (kcal/mol): -1327.308291818