Molecule SMILES: OCCC(=N)OCC#C
Rotational constants A, B, C (GHz): 5.05842, 0.6064, 0.54699
Dipole moment mu (Debye): 1.5446
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1939.6031
Zero-point vibrational energy (Hartree): 0.144401
Internal energy at 0 K (Hartree): -439.041319
Internal energy at 298.15 K (Hartree): -439.030916
Enthalpy at 298.15 K (Hartree): -439.029971
Free energy at 298.15 K (Hartree): -439.078071
Heat capacity at 298.15 K (cal/mol K): 36.02
Atomization energy at 0 K (kcal/mol): -1722.644609399
Atomization energy at 298.15 K (kcal/mol): -1732.114347718
Atomization enthalpy at 298.15 K (kcal/mol): -1742.189632222
Atomization free energy at 298.15 K (kcal/mol): -1602.5732722851