Molecule SMILES: O=CC12CC(C1)OCO2
Rotational constants A, B, C (GHz): 3.5431, 1.4175, 1.21712
Dipole moment mu (Debye): 1.5134
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1020.3543
Zero-point vibrational energy (Hartree): 0.136132
Internal energy at 0 K (Hartree): -458.943294
Internal energy at 298.15 K (Hartree): -458.93583
Enthalpy at 298.15 K (Hartree): -458.934886
Free energy at 298.15 K (Hartree): -458.975518
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1673.4039781691
Atomization energy at 298.15 K (kcal/mol): -1683.829412695
Atomization enthalpy at 298.15 K (kcal/mol): -1693.312328703
Atomization free energy at 298.15 K (kcal/mol): -1557.2288444361