Molecule SMILES: COC1C=CC(=O)C1O
Rotational constants A, B, C (GHz): 3.20118, 1.29256, 0.99379
Dipole moment mu (Debye): 4.4917
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1170.9523
Zero-point vibrational energy (Hartree): 0.135169
Internal energy at 0 K (Hartree): -458.970689
Internal energy at 298.15 K (Hartree): -458.961953
Enthalpy at 298.15 K (Hartree): -458.961008
Free energy at 298.15 K (Hartree): -459.005344
Heat capacity at 298.15 K (cal/mol K): 31.674
Atomization energy at 0 K (kcal/mol): -1690.5945872241
Atomization energy at 298.15 K (kcal/mol): -1700.2218303021
Atomization enthalpy at 298.15 K (kcal/mol): -1709.704118801
Atomization free energy at 298.15 K (kcal/mol): -1575.94492787