Molecule SMILES: N=C1NC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.95306, 2.05981, 1.35419
Dipole moment mu (Debye): 2.016
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 823.6523
Zero-point vibrational energy (Hartree): 0.085494
Internal energy at 0 K (Hartree): -410.823556
Internal energy at 298.15 K (Hartree): -410.817126
Enthalpy at 298.15 K (Hartree): -410.816182
Free energy at 298.15 K (Hartree): -410.854434
Heat capacity at 298.15 K (cal/mol K): 23.98
Atomization energy at 0 K (kcal/mol): -1181.050376625
Atomization energy at 298.15 K (kcal/mol): -1187.68000921
Atomization enthalpy at 298.15 K (kcal/mol): -1194.198572702
Atomization free energy at 298.15 K (kcal/mol): -1099.179277395