Molecule SMILES: N=C1ON=NC=NC1=N
Rotational constants A, B, C (GHz): 2.6343, 1.92963, 1.28977
Dipole moment mu (Debye): 3.2518
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.1222
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 912.616
Zero-point vibrational energy (Hartree): 0.076276
Internal energy at 0 K (Hartree): -464.902388
Internal energy at 298.15 K (Hartree): -464.895059
Enthalpy at 298.15 K (Hartree): -464.894115
Free energy at 298.15 K (Hartree): -464.934419
Heat capacity at 298.15 K (cal/mol K): 26.888
Atomization energy at 0 K (kcal/mol): -1178.065943821
Atomization energy at 298.15 K (kcal/mol): -1184.131445815
Atomization enthalpy at 298.15 K (kcal/mol): -1190.649381798
Atomization free energy at 298.15 K (kcal/mol): -1094.16861803