Molecule SMILES: NC1=NOC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.20152, 1.48731, 1.01798
Dipole moment mu (Debye): 5.3631
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1063.9849
Zero-point vibrational energy (Hartree): 0.090618
Internal energy at 0 K (Hartree): -486.071311
Internal energy at 298.15 K (Hartree): -486.063728
Enthalpy at 298.15 K (Hartree): -486.062784
Free energy at 298.15 K (Hartree): -486.103533
Heat capacity at 298.15 K (cal/mol K): 28.427
Atomization energy at 0 K (kcal/mol): -1295.994965209
Atomization energy at 298.15 K (kcal/mol): -1302.789632661
Atomization enthalpy at 298.15 K (kcal/mol): -1309.900564649
Atomization free energy at 298.15 K (kcal/mol): -1205.584095998