Molecule SMILES: CNC1=NC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.05996, 1.36364, 0.94885
Dipole moment mu (Debye): 6.0712
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1176.5339
Zero-point vibrational energy (Hartree): 0.112586
Internal energy at 0 K (Hartree): -450.108939
Internal energy at 298.15 K (Hartree): -450.100356
Enthalpy at 298.15 K (Hartree): -450.099412
Free energy at 298.15 K (Hartree): -450.143673
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1455.94010671
Atomization energy at 298.15 K (kcal/mol): -1463.884998159
Atomization enthalpy at 298.15 K (kcal/mol): -1472.181922157
Atomization free energy at 298.15 K (kcal/mol): -1353.990602007