Molecule SMILES: CC1C2C=CC1(O)C2C
Rotational constants A, B, C (GHz): 2.11519, 1.63747, 1.51363
Dipole moment mu (Debye): 1.2124
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1067.1849
Zero-point vibrational energy (Hartree): 0.181667
Internal energy at 0 K (Hartree): -387.060596
Internal energy at 298.15 K (Hartree): -387.051728
Enthalpy at 298.15 K (Hartree): -387.050784
Free energy at 298.15 K (Hartree): -387.093192
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -2019.678504585
Atomization energy at 298.15 K (kcal/mol): -2032.7783824691
Atomization enthalpy at 298.15 K (kcal/mol): -2044.633282497
Atomization free energy at 298.15 K (kcal/mol): -1877.5069280001