Molecule SMILES: OC12C3CC1C=CC2O3
Rotational constants A, B, C (GHz): 2.26561, 1.98408, 1.93759
Dipole moment mu (Debye): 0.7523
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 868.5381
Zero-point vibrational energy (Hartree): 0.137438
Internal energy at 0 K (Hartree): -421.794575
Internal energy at 298.15 K (Hartree): -421.787816
Enthalpy at 298.15 K (Hartree): -421.786871
Free energy at 298.15 K (Hartree): -421.82524
Heat capacity at 298.15 K (cal/mol K): 28.098
Atomization energy at 0 K (kcal/mol): -1716.7573199611
Atomization energy at 298.15 K (kcal/mol): -1727.6257758411
Atomization enthalpy at 298.15 K (kcal/mol): -1737.10806434
Atomization free energy at 298.15 K (kcal/mol): -1599.8599233691