Molecule SMILES: NC1=NC(=N)C=NO1
Rotational constants A, B, C (GHz): 4.00006, 2.0575, 1.35916
Dipole moment mu (Debye): 3.8341
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 822.9959
Zero-point vibrational energy (Hartree): 0.085252
Internal energy at 0 K (Hartree): -410.832644
Internal energy at 298.15 K (Hartree): -410.825953
Enthalpy at 298.15 K (Hartree): -410.825009
Free energy at 298.15 K (Hartree): -410.863524
Heat capacity at 298.15 K (cal/mol K): 24.841
Atomization energy at 0 K (kcal/mol): -1186.753178417
Atomization energy at 298.15 K (kcal/mol): -1193.219031153
Atomization enthalpy at 298.15 K (kcal/mol): -1199.737594645
Atomization free energy at 298.15 K (kcal/mol): -1104.883334205