Molecule SMILES: NC1=C(O)C(=N)N=CO1
Rotational constants A, B, C (GHz): 2.4667, 1.91543, 1.07969
Dipole moment mu (Debye): 3.3386
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1022.8277
Zero-point vibrational energy (Hartree): 0.102853
Internal energy at 0 K (Hartree): -470.038456
Internal energy at 298.15 K (Hartree): -470.030841
Enthalpy at 298.15 K (Hartree): -470.029897
Free energy at 298.15 K (Hartree): -470.070343
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1423.982328358
Atomization energy at 298.15 K (kcal/mol): -1431.646095775
Atomization enthalpy at 298.15 K (kcal/mol): -1439.350023768
Atomization free energy at 298.15 K (kcal/mol): -1326.983869665