Molecule SMILES: CC1=CC(OC1)C1CC1
Rotational constants A, B, C (GHz): 4.15301, 0.94717, 0.8182
Dipole moment mu (Debye): 1.6702
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1468.1726
Zero-point vibrational energy (Hartree): 0.182183
Internal energy at 0 K (Hartree): -387.08755
Internal energy at 298.15 K (Hartree): -387.078517
Enthalpy at 298.15 K (Hartree): -387.077573
Free energy at 298.15 K (Hartree): -387.121827
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -2036.5923821711
Atomization energy at 298.15 K (kcal/mol): -2049.58872107
Atomization enthalpy at 298.15 K (kcal/mol): -2061.443621098
Atomization free energy at 298.15 K (kcal/mol): -1895.475648215