Molecule SMILES: OCC1COC(=N1)C#C
Rotational constants A, B, C (GHz): 3.38404, 1.04492, 0.83794
Dipole moment mu (Debye): 2.0325
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1326.1441
Zero-point vibrational energy (Hartree): 0.12389
Internal energy at 0 K (Hartree): -437.858129
Internal energy at 298.15 K (Hartree): -437.849565
Enthalpy at 298.15 K (Hartree): -437.848621
Free energy at 298.15 K (Hartree): -437.892062
Heat capacity at 298.15 K (cal/mol K): 31.039
Atomization energy at 0 K (kcal/mol): -1608.0338556031
Atomization energy at 298.15 K (kcal/mol): -1616.880477485
Atomization enthalpy at 298.15 K (kcal/mol): -1625.770397488
Atomization free energy at 298.15 K (kcal/mol): -1499.5645323901