Molecule SMILES: CC1C2C=CC(O)C12O
Rotational constants A, B, C (GHz): 1.83953, 1.7763, 1.59403
Dipole moment mu (Debye): 1.7833
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1020.3598
Zero-point vibrational energy (Hartree): 0.158681
Internal energy at 0 K (Hartree): -423.011247
Internal energy at 298.15 K (Hartree): -423.002561
Enthalpy at 298.15 K (Hartree): -423.001616
Free energy at 298.15 K (Hartree): -423.043789
Heat capacity at 298.15 K (cal/mol K): 34.184
Atomization energy at 0 K (kcal/mol): -1852.3783300951
Atomization energy at 298.15 K (kcal/mol): -1863.8146816201
Atomization enthalpy at 298.15 K (kcal/mol): -1874.4829621291
Atomization free energy at 298.15 K (kcal/mol): -1723.2878061241