Molecule SMILES: NC1=C(O)C=NC(=N)O1
Rotational constants A, B, C (GHz): 3.16551, 1.47763, 1.01109
Dipole moment mu (Debye): 5.1638
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1084.5468
Zero-point vibrational energy (Hartree): 0.101445
Internal energy at 0 K (Hartree): -470.031289
Internal energy at 298.15 K (Hartree): -470.023282
Enthalpy at 298.15 K (Hartree): -470.022338
Free energy at 298.15 K (Hartree): -470.0638
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1419.4849713551
Atomization energy at 298.15 K (kcal/mol): -1426.902755244
Atomization enthalpy at 298.15 K (kcal/mol): -1434.606683237
Atomization free energy at 298.15 K (kcal/mol): -1322.878078278