Molecule SMILES: CC1C=CC(C)C1O
Rotational constants A, B, C (GHz): 3.35458, 1.81433, 1.34797
Dipole moment mu (Debye): 1.3887
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 983.6139
Zero-point vibrational energy (Hartree): 0.176843
Internal energy at 0 K (Hartree): -349.01897
Internal energy at 298.15 K (Hartree): -349.01048
Enthalpy at 298.15 K (Hartree): -349.009535
Free energy at 298.15 K (Hartree): -349.051391
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1897.4058658991
Atomization energy at 298.15 K (kcal/mol): -1909.853761932
Atomization enthalpy at 298.15 K (kcal/mol): -1921.115665955
Atomization free energy at 298.15 K (kcal/mol): -1764.2515936441