Molecule SMILES: CC1COC1C1CCC1
Rotational constants A, B, C (GHz): 3.08057, 1.09232, 0.88278
Dipole moment mu (Debye): 1.6945
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1400.9337
Zero-point vibrational energy (Hartree): 0.206259
Internal energy at 0 K (Hartree): -388.264394
Internal energy at 298.15 K (Hartree): -388.255072
Enthalpy at 298.15 K (Hartree): -388.254128
Free energy at 298.15 K (Hartree): -388.299904
Heat capacity at 298.15 K (cal/mol K): 34.535
Atomization energy at 0 K (kcal/mol): -2147.220963853
Atomization energy at 298.15 K (kcal/mol): -2161.813058139
Atomization enthalpy at 298.15 K (kcal/mol): -2174.853950177
Atomization free energy at 298.15 K (kcal/mol): -1993.506986722