Molecule SMILES: CCC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.69364, 1.41678, 1.15969
Dipole moment mu (Debye): 3.4645
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1035.8209
Zero-point vibrational energy (Hartree): 0.130856
Internal energy at 0 K (Hartree): -379.955582
Internal energy at 298.15 K (Hartree): -379.947544
Enthalpy at 298.15 K (Hartree): -379.9466
Free energy at 298.15 K (Hartree): -379.988395
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1560.763602633
Atomization energy at 298.15 K (kcal/mol): -1569.93966674
Atomization enthalpy at 298.15 K (kcal/mol): -1578.830214252
Atomization free energy at 298.15 K (kcal/mol): -1453.9810236121