Molecule SMILES: N=C1N=CC(=O)ON=N1
Rotational constants A, B, C (GHz): 3.18865, 1.52821, 1.2139
Dipole moment mu (Debye): 2.8135
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.1228
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 951.0548
Zero-point vibrational energy (Hartree): 0.063095
Internal energy at 0 K (Hartree): -484.804483
Internal energy at 298.15 K (Hartree): -484.796778
Enthalpy at 298.15 K (Hartree): -484.795834
Free energy at 298.15 K (Hartree): -484.837381
Heat capacity at 298.15 K (cal/mol K): 26.903
Atomization energy at 0 K (kcal/mol): -1128.900613671
Atomization energy at 298.15 K (kcal/mol): -1133.841619537
Atomization enthalpy at 298.15 K (kcal/mol): -1139.766559515
Atomization free energy at 298.15 K (kcal/mol): -1052.284902316