Molecule SMILES: CC1C2CC2C=CC1O
Rotational constants A, B, C (GHz): 2.26618, 1.77575, 1.31703
Dipole moment mu (Debye): 1.1504
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1068.2989
Zero-point vibrational energy (Hartree): 0.183918
Internal energy at 0 K (Hartree): -387.092035
Internal energy at 298.15 K (Hartree): -387.083537
Enthalpy at 298.15 K (Hartree): -387.082593
Free energy at 298.15 K (Hartree): -387.124477
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -2039.4067600361
Atomization energy at 298.15 K (kcal/mol): -2052.7388162501
Atomization enthalpy at 298.15 K (kcal/mol): -2064.593716278
Atomization free energy at 298.15 K (kcal/mol): -1897.1385470651