Molecule SMILES: O=COC1C2C=CC1O2
Rotational constants A, B, C (GHz): 4.27236, 1.05195, 0.99548
Dipole moment mu (Debye): 1.9391
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1176.2844
Zero-point vibrational energy (Hartree): 0.112123
Internal energy at 0 K (Hartree): -457.725354
Internal energy at 298.15 K (Hartree): -457.718069
Enthalpy at 298.15 K (Hartree): -457.717125
Free energy at 298.15 K (Hartree): -457.758085
Heat capacity at 298.15 K (cal/mol K): 27.092
Atomization energy at 0 K (kcal/mol): -1536.9872866231
Atomization energy at 298.15 K (kcal/mol): -1545.7479397721
Atomization enthalpy at 298.15 K (kcal/mol): -1554.04486377
Atomization free energy at 298.15 K (kcal/mol): -1434.501261725