Molecule SMILES: ON=C1C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.70415, 1.34164, 1.14871
Dipole moment mu (Debye): 1.8314
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1057.9217
Zero-point vibrational energy (Hartree): 0.125854
Internal energy at 0 K (Hartree): -437.825422
Internal energy at 298.15 K (Hartree): -437.818402
Enthalpy at 298.15 K (Hartree): -437.817458
Free energy at 298.15 K (Hartree): -437.856719
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1587.50991874
Atomization energy at 298.15 K (kcal/mol): -1597.325414518
Atomization enthalpy at 298.15 K (kcal/mol): -1606.215334521
Atomization free energy at 298.15 K (kcal/mol): -1477.386481803