Molecule SMILES: N=C1NCC=CNC1=O
Rotational constants A, B, C (GHz): 2.5723, 1.71452, 1.07895
Dipole moment mu (Debye): 4.6184
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1068.8774
Zero-point vibrational energy (Hartree): 0.127818
Internal energy at 0 K (Hartree): -434.103421
Internal energy at 298.15 K (Hartree): -434.095723
Enthalpy at 298.15 K (Hartree): -434.094778
Free energy at 298.15 K (Hartree): -434.136031
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1601.081683392
Atomization energy at 298.15 K (kcal/mol): -1610.471100559
Atomization enthalpy at 298.15 K (kcal/mol): -1619.360393053
Atomization free energy at 298.15 K (kcal/mol): -1491.421975606