Molecule SMILES: O=C1C=CC2C3CC12O3
Rotational constants A, B, C (GHz): 3.01746, 1.83179, 1.39316
Dipole moment mu (Debye): 4.2621
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 907.2917
Zero-point vibrational energy (Hartree): 0.113156
Internal energy at 0 K (Hartree): -420.537703
Internal energy at 298.15 K (Hartree): -420.531277
Enthalpy at 298.15 K (Hartree): -420.530333
Free energy at 298.15 K (Hartree): -420.568353
Heat capacity at 298.15 K (cal/mol K): 26.112
Atomization energy at 0 K (kcal/mol): -1555.9104480271
Atomization energy at 298.15 K (kcal/mol): -1565.2107589161
Atomization enthalpy at 298.15 K (kcal/mol): -1573.507682914
Atomization free energy at 298.15 K (kcal/mol): -1452.3746005721