Molecule SMILES: CC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 4.4312, 2.32825, 1.87777
Dipole moment mu (Debye): 1.7263
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3549
Electronic spatial extent r2 (Bohr^2): 744.0882
Zero-point vibrational energy (Hartree): 0.147568
Internal energy at 0 K (Hartree): -309.689751
Internal energy at 298.15 K (Hartree): -309.68254
Enthalpy at 298.15 K (Hartree): -309.681596
Free energy at 298.15 K (Hartree): -309.720745
Heat capacity at 298.15 K (cal/mol K): 27.184
Atomization energy at 0 K (kcal/mol): -1595.00865129
Atomization energy at 298.15 K (kcal/mol): -1605.5928455931
Atomization enthalpy at 298.15 K (kcal/mol): -1615.077016619
Atomization free energy at 298.15 K (kcal/mol): -1483.4570038691