Molecule SMILES: CC1COCCCO1
Rotational constants A, B, C (GHz): 3.05642, 1.87841, 1.27881
Dipole moment mu (Debye): 0.875
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 997.3165
Zero-point vibrational energy (Hartree): 0.177805
Internal energy at 0 K (Hartree): -386.135962
Internal energy at 298.15 K (Hartree): -386.127796
Enthalpy at 298.15 K (Hartree): -386.126852
Free energy at 298.15 K (Hartree): -386.168845
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1834.1435460641
Atomization energy at 298.15 K (kcal/mol): -1846.794127504
Atomization enthalpy at 298.15 K (kcal/mol): -1858.056659036
Atomization free energy at 298.15 K (kcal/mol): -1701.023159295