Molecule SMILES: N=C1ON=NC=CC1=N
Rotational constants A, B, C (GHz): 2.69376, 1.78837, 1.13009
Dipole moment mu (Debye): 2.4276
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.1165
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 991.3186
Zero-point vibrational energy (Hartree): 0.088554
Internal energy at 0 K (Hartree): -448.858248
Internal energy at 298.15 K (Hartree): -448.850648
Enthalpy at 298.15 K (Hartree): -448.849704
Free energy at 298.15 K (Hartree): -448.890819
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1298.971867905
Atomization energy at 298.15 K (kcal/mol): -1305.756495213
Atomization enthalpy at 298.15 K (kcal/mol): -1312.867427201
Atomization free energy at 298.15 K (kcal/mol): -1209.0360230071