Molecule SMILES: O=CC1C2CC1OCO2
Rotational constants A, B, C (GHz): 3.78121, 1.31132, 1.22166
Dipole moment mu (Debye): 1.2748
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1037.086
Zero-point vibrational energy (Hartree): 0.136885
Internal energy at 0 K (Hartree): -458.939927
Internal energy at 298.15 K (Hartree): -458.932577
Enthalpy at 298.15 K (Hartree): -458.931632
Free energy at 298.15 K (Hartree): -458.972029
Heat capacity at 298.15 K (cal/mol K): 28.152
Atomization energy at 0 K (kcal/mol): -1671.2911553661
Atomization energy at 298.15 K (kcal/mol): -1681.7881259181
Atomization enthalpy at 298.15 K (kcal/mol): -1691.270414417
Atomization free energy at 298.15 K (kcal/mol): -1555.0394655351