Molecule SMILES: COC1C=CC2C(O)C12
Rotational constants A, B, C (GHz): 2.76087, 1.48603, 1.24714
Dipole moment mu (Debye): 2.4046
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1081.8229
Zero-point vibrational energy (Hartree): 0.159653
Internal energy at 0 K (Hartree): -422.999884
Internal energy at 298.15 K (Hartree): -422.991608
Enthalpy at 298.15 K (Hartree): -422.990664
Free energy at 298.15 K (Hartree): -423.032614
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1845.2479453281
Atomization energy at 298.15 K (kcal/mol): -1856.941575543
Atomization enthalpy at 298.15 K (kcal/mol): -1867.610483561
Atomization free energy at 298.15 K (kcal/mol): -1716.2753930491