Molecule SMILES: OC1=NC(=N)N=CC=C1
Rotational constants A, B, C (GHz): 2.57659, 1.7566, 1.17254
Dipole moment mu (Debye): 4.0574
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1003.9037
Zero-point vibrational energy (Hartree): 0.10317
Internal energy at 0 K (Hartree): -432.892108
Internal energy at 298.15 K (Hartree): -432.885038
Enthalpy at 298.15 K (Hartree): -432.884094
Free energy at 298.15 K (Hartree): -432.923701
Heat capacity at 298.15 K (cal/mol K): 27.157
Atomization energy at 0 K (kcal/mol): -1468.823493989
Atomization energy at 298.15 K (kcal/mol): -1476.82988132
Atomization enthalpy at 298.15 K (kcal/mol): -1484.533809313
Atomization free energy at 298.15 K (kcal/mol): -1371.896571322