Molecule SMILES: O=CC12CC1OCO2
Rotational constants A, B, C (GHz): 4.12978, 1.82379, 1.51674
Dipole moment mu (Debye): 3.3866
Isotropic polarizability alpha (Bohr^3): 59.01
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 822.6601
Zero-point vibrational energy (Hartree): 0.106519
Internal energy at 0 K (Hartree): -419.653295
Internal energy at 298.15 K (Hartree): -419.646534
Enthalpy at 298.15 K (Hartree): -419.64559
Free energy at 298.15 K (Hartree): -419.684368
Heat capacity at 298.15 K (cal/mol K): 24.951
Atomization energy at 0 K (kcal/mol): -1395.6176665401
Atomization energy at 298.15 K (kcal/mol): -1403.817954152
Atomization enthalpy at 298.15 K (kcal/mol): -1411.5225096541
Atomization free energy at 298.15 K (kcal/mol): -1301.218350125