Molecule SMILES: N=C1C=NOC=NC1=O
Rotational constants A, B, C (GHz): 2.55966, 1.79871, 1.23492
Dipole moment mu (Debye): 3.5678
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 948.529
Zero-point vibrational energy (Hartree): 0.077103
Internal energy at 0 K (Hartree): -468.76104
Internal energy at 298.15 K (Hartree): -468.753761
Enthalpy at 298.15 K (Hartree): -468.752817
Free energy at 298.15 K (Hartree): -468.793579
Heat capacity at 298.15 K (cal/mol K): 25.948
Atomization energy at 0 K (kcal/mol): -1250.243911528
Atomization energy at 298.15 K (kcal/mol): -1256.341416481
Atomization enthalpy at 298.15 K (kcal/mol): -1262.859352464
Atomization free energy at 298.15 K (kcal/mol): -1167.025550475