Molecule SMILES: CC1CC(C)=CC1O
Rotational constants A, B, C (GHz): 3.34739, 1.59292, 1.21495
Dipole moment mu (Debye): 2.0091
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1062.7587
Zero-point vibrational energy (Hartree): 0.176749
Internal energy at 0 K (Hartree): -349.028156
Internal energy at 298.15 K (Hartree): -349.019466
Enthalpy at 298.15 K (Hartree): -349.018522
Free energy at 298.15 K (Hartree): -349.060957
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1903.1701635731
Atomization energy at 298.15 K (kcal/mol): -1915.4925578061
Atomization enthalpy at 298.15 K (kcal/mol): -1926.755089338
Atomization free energy at 298.15 K (kcal/mol): -1770.254344738