Molecule SMILES: CC1=CCC(O)C=CC1
Rotational constants A, B, C (GHz): 3.037, 1.16668, 0.90023
Dipole moment mu (Debye): 1.574
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1336.3542
Zero-point vibrational energy (Hartree): 0.182482
Internal energy at 0 K (Hartree): -387.098953
Internal energy at 298.15 K (Hartree): -387.089779
Enthalpy at 298.15 K (Hartree): -387.088834
Free energy at 298.15 K (Hartree): -387.133051
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -2043.747867298
Atomization energy at 298.15 K (kcal/mol): -2056.6557274281
Atomization enthalpy at 298.15 K (kcal/mol): -2068.509999947
Atomization free energy at 298.15 K (kcal/mol): -1902.5188092311