Molecule SMILES: CC1CC(CO1)C1CO1
Rotational constants A, B, C (GHz): 3.98586, 0.97713, 0.90238
Dipole moment mu (Debye): 1.8383
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1371.3151
Zero-point vibrational energy (Hartree): 0.183135
Internal energy at 0 K (Hartree): -424.211839
Internal energy at 298.15 K (Hartree): -424.203006
Enthalpy at 298.15 K (Hartree): -424.202062
Free energy at 298.15 K (Hartree): -424.246391
Heat capacity at 298.15 K (cal/mol K): 32.915
Atomization energy at 0 K (kcal/mol): -1977.9089955091
Atomization energy at 298.15 K (kcal/mol): -1991.0302086991
Atomization enthalpy at 298.15 K (kcal/mol): -2002.8851087271
Atomization free energy at 298.15 K (kcal/mol): -1836.7088028561