Molecule SMILES: OC1C2CC=CC(O)C12
Rotational constants A, B, C (GHz): 2.23733, 1.83017, 1.42378
Dipole moment mu (Debye): 2.6007
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 997.4184
Zero-point vibrational energy (Hartree): 0.161168
Internal energy at 0 K (Hartree): -423.016953
Internal energy at 298.15 K (Hartree): -423.0091
Enthalpy at 298.15 K (Hartree): -423.008156
Free energy at 298.15 K (Hartree): -423.04889
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1855.9588964491
Atomization energy at 298.15 K (kcal/mol): -1867.917962971
Atomization enthalpy at 298.15 K (kcal/mol): -1878.586870989
Atomization free energy at 298.15 K (kcal/mol): -1726.488729533