Molecule SMILES: CC1OC1CCC1CO1
Rotational constants A, B, C (GHz): 4.00475, 0.69013, 0.65122
Dipole moment mu (Debye): 2.0535
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3565
Electronic spatial extent r2 (Bohr^2): 1780.2511
Zero-point vibrational energy (Hartree): 0.180546
Internal energy at 0 K (Hartree): -424.187139
Internal energy at 298.15 K (Hartree): -424.177348
Enthalpy at 298.15 K (Hartree): -424.176404
Free energy at 298.15 K (Hartree): -424.223383
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1962.4095232091
Atomization energy at 298.15 K (kcal/mol): -1974.9295827771
Atomization enthalpy at 298.15 K (kcal/mol): -1986.784482805
Atomization free energy at 298.15 K (kcal/mol): -1822.2710757841