Molecule SMILES: CC1=CC23CCC2C1O3
Rotational constants A, B, C (GHz): 3.34714, 1.47193, 1.34182
Dipole moment mu (Debye): 2.0758
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1043.6436
Zero-point vibrational energy (Hartree): 0.158907
Internal energy at 0 K (Hartree): -385.763902
Internal energy at 298.15 K (Hartree): -385.756418
Enthalpy at 298.15 K (Hartree): -385.755474
Free energy at 298.15 K (Hartree): -385.795358
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1833.842969253
Atomization energy at 298.15 K (kcal/mol): -1846.0342141051
Atomization enthalpy at 298.15 K (kcal/mol): -1856.703122123
Atomization free energy at 298.15 K (kcal/mol): -1704.3269941801