Molecule SMILES: OCCCOC(=N)C#C
Rotational constants A, B, C (GHz): 5.31935, 0.56896, 0.51896
Dipole moment mu (Debye): 0.5661
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 2031.228
Zero-point vibrational energy (Hartree): 0.144954
Internal energy at 0 K (Hartree): -439.045249
Internal energy at 298.15 K (Hartree): -439.03491
Enthalpy at 298.15 K (Hartree): -439.033965
Free energy at 298.15 K (Hartree): -439.081896
Heat capacity at 298.15 K (cal/mol K): 35.768
Atomization energy at 0 K (kcal/mol): -1725.1107197691
Atomization energy at 298.15 K (kcal/mol): -1734.6206186641
Atomization enthalpy at 298.15 K (kcal/mol): -1744.6959031681
Atomization free energy at 298.15 K (kcal/mol): -1604.97349421