Molecule SMILES: CC1C=CC(O)C1(C)O
Rotational constants A, B, C (GHz): 2.22588, 1.57986, 1.19706
Dipole moment mu (Debye): 1.6153
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1135.2089
Zero-point vibrational energy (Hartree): 0.181161
Internal energy at 0 K (Hartree): -424.23694
Internal energy at 298.15 K (Hartree): -424.227501
Enthalpy at 298.15 K (Hartree): -424.226557
Free energy at 298.15 K (Hartree): -424.270313
Heat capacity at 298.15 K (cal/mol K): 37.283
Atomization energy at 0 K (kcal/mol): -1993.6600989181
Atomization energy at 298.15 K (kcal/mol): -2006.4010416541
Atomization enthalpy at 298.15 K (kcal/mol): -2018.2559416821
Atomization free energy at 298.15 K (kcal/mol): -1851.720073154