Molecule SMILES: CC1C=CC(O)C1(C)C
Rotational constants A, B, C (GHz): 2.17307, 1.56205, 1.187
Dipole moment mu (Debye): 1.532
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1179.3442
Zero-point vibrational energy (Hartree): 0.204703
Internal energy at 0 K (Hartree): -388.308008
Internal energy at 298.15 K (Hartree): -388.298285
Enthalpy at 298.15 K (Hartree): -388.297341
Free energy at 298.15 K (Hartree): -388.341604
Heat capacity at 298.15 K (cal/mol K): 38.494
Atomization energy at 0 K (kcal/mol): -2174.589141379
Atomization energy at 298.15 K (kcal/mol): -2188.9296045561
Atomization enthalpy at 298.15 K (kcal/mol): -2201.970496594
Atomization free energy at 298.15 K (kcal/mol): -2019.6741120221