Molecule SMILES: N=C1NC(=N)N=NO1
Rotational constants A, B, C (GHz): 4.11648, 2.06057, 1.37319
Dipole moment mu (Debye): 0.4344
Isotropic polarizability alpha (Bohr^3): 59.88
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.1032
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 801.4266
Zero-point vibrational energy (Hartree): 0.072382
Internal energy at 0 K (Hartree): -426.85905
Internal energy at 298.15 K (Hartree): -426.852461
Enthalpy at 298.15 K (Hartree): -426.851517
Free energy at 298.15 K (Hartree): -426.890329
Heat capacity at 298.15 K (cal/mol K): 23.888
Atomization energy at 0 K (kcal/mol): -1054.719009727
Atomization energy at 298.15 K (kcal/mol): -1060.359688128
Atomization enthalpy at 298.15 K (kcal/mol): -1066.285255615
Atomization free energy at 298.15 K (kcal/mol): -979.476915573