Molecule SMILES: CN1N=C(OC1=N)C=O
Rotational constants A, B, C (GHz): 3.75839, 1.17314, 0.89917
Dipole moment mu (Debye): 1.8868
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1210.8443
Zero-point vibrational energy (Hartree): 0.100077
Internal energy at 0 K (Hartree): -470.017579
Internal energy at 298.15 K (Hartree): -470.009151
Enthalpy at 298.15 K (Hartree): -470.008207
Free energy at 298.15 K (Hartree): -470.052439
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1410.881822965
Atomization energy at 298.15 K (kcal/mol): -1418.035425565
Atomization enthalpy at 298.15 K (kcal/mol): -1425.739353558
Atomization free energy at 298.15 K (kcal/mol): -1315.748948529