Molecule SMILES: CC1C2C=CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.21282, 2.03771, 1.61797
Dipole moment mu (Debye): 1.2954
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 946.691
Zero-point vibrational energy (Hartree): 0.159345
Internal energy at 0 K (Hartree): -385.876235
Internal energy at 298.15 K (Hartree): -385.868376
Enthalpy at 298.15 K (Hartree): -385.867432
Free energy at 298.15 K (Hartree): -385.907792
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1904.3329377501
Atomization energy at 298.15 K (kcal/mol): -1916.2888667271
Atomization enthalpy at 298.15 K (kcal/mol): -1926.957774745
Atomization free energy at 298.15 K (kcal/mol): -1774.880341086