Molecule SMILES: CCOCC1OC1C#N
Rotational constants A, B, C (GHz): 4.01043, 0.7056, 0.63468
Dipole moment mu (Debye): 3.2489
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1752.099
Zero-point vibrational energy (Hartree): 0.145156
Internal energy at 0 K (Hartree): -439.061769
Internal energy at 298.15 K (Hartree): -439.052013
Enthalpy at 298.15 K (Hartree): -439.051068
Free energy at 298.15 K (Hartree): -439.097874
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -1735.4771684491
Atomization energy at 298.15 K (kcal/mol): -1745.352905091
Atomization enthalpy at 298.15 K (kcal/mol): -1755.428189595
Atomization free energy at 298.15 K (kcal/mol): -1614.999833012