Molecule SMILES: OC1CC2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.50755, 1.79745, 1.27056
Dipole moment mu (Debye): 3.0193
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1016.7393
Zero-point vibrational energy (Hartree): 0.161441
Internal energy at 0 K (Hartree): -423.016832
Internal energy at 298.15 K (Hartree): -423.009269
Enthalpy at 298.15 K (Hartree): -423.008325
Free energy at 298.15 K (Hartree): -423.048569
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1855.8829678601
Atomization energy at 298.15 K (kcal/mol): -1868.0240119921
Atomization enthalpy at 298.15 K (kcal/mol): -1878.69292001
Atomization free energy at 298.15 K (kcal/mol): -1726.287299144