Molecule SMILES: CC1CC=CC(O)C=C1
Rotational constants A, B, C (GHz): 3.05582, 1.16294, 0.89343
Dipole moment mu (Debye): 1.805
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1340.9968
Zero-point vibrational energy (Hartree): 0.183021
Internal energy at 0 K (Hartree): -387.094544
Internal energy at 298.15 K (Hartree): -387.085546
Enthalpy at 298.15 K (Hartree): -387.084602
Free energy at 298.15 K (Hartree): -387.128729
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -2040.981180117
Atomization energy at 298.15 K (kcal/mol): -2053.9994818311
Atomization enthalpy at 298.15 K (kcal/mol): -2065.854381859
Atomization free energy at 298.15 K (kcal/mol): -1899.8067153331