Molecule SMILES: COCCCOC1CC1
Rotational constants A, B, C (GHz): 7.94694, 0.46082, 0.45298
Dipole moment mu (Debye): 1.9551
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 2468.3682
Zero-point vibrational energy (Hartree): 0.20326
Internal energy at 0 K (Hartree): -425.388468
Internal energy at 298.15 K (Hartree): -425.377623
Enthalpy at 298.15 K (Hartree): -425.376678
Free energy at 298.15 K (Hartree): -425.426162
Heat capacity at 298.15 K (cal/mol K): 37.58
Atomization energy at 0 K (kcal/mol): -2088.402662756
Atomization energy at 298.15 K (kcal/mol): -2102.0384333261
Atomization enthalpy at 298.15 K (kcal/mol): -2115.078697855
Atomization free energy at 298.15 K (kcal/mol): -1935.803141609