Molecule SMILES: N=C1N=NON=C1C#N
Rotational constants A, B, C (GHz): 3.1539, 1.55282, 1.04052
Dipole moment mu (Debye): 3.1578
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2975
LUMO energy (Hartree): -0.1254
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 999.9334
Zero-point vibrational energy (Hartree): 0.052252
Internal energy at 0 K (Hartree): -463.683626
Internal energy at 298.15 K (Hartree): -463.676236
Enthalpy at 298.15 K (Hartree): -463.675291
Free energy at 298.15 K (Hartree): -463.716557
Heat capacity at 298.15 K (cal/mol K): 25.832
Atomization energy at 0 K (kcal/mol): -1041.133439877
Atomization energy at 298.15 K (kcal/mol): -1045.383558334
Atomization enthalpy at 298.15 K (kcal/mol): -1050.714874798
Atomization free energy at 298.15 K (kcal/mol): -971.171833958