Molecule SMILES: CC1CC1CCC1CO1
Rotational constants A, B, C (GHz): 3.94717, 0.66565, 0.63125
Dipole moment mu (Debye): 1.6944
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3505
Electronic spatial extent r2 (Bohr^2): 1866.4415
Zero-point vibrational energy (Hartree): 0.204763
Internal energy at 0 K (Hartree): -388.259318
Internal energy at 298.15 K (Hartree): -388.249353
Enthalpy at 298.15 K (Hartree): -388.248409
Free energy at 298.15 K (Hartree): -388.29537
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -2144.0357281691
Atomization energy at 298.15 K (kcal/mol): -2158.2243341681
Atomization enthalpy at 298.15 K (kcal/mol): -2171.265226206
Atomization free energy at 298.15 K (kcal/mol): -1990.6618609161