Molecule SMILES: N=C1N=NON=C1C#C
Rotational constants A, B, C (GHz): 3.19399, 1.54139, 1.03966
Dipole moment mu (Debye): 1.804
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1022.1599
Zero-point vibrational energy (Hartree): 0.063166
Internal energy at 0 K (Hartree): -447.586044
Internal energy at 298.15 K (Hartree): -447.578495
Enthalpy at 298.15 K (Hartree): -447.577551
Free energy at 298.15 K (Hartree): -447.618954
Heat capacity at 298.15 K (cal/mol K): 27.347
Atomization energy at 0 K (kcal/mol): -1128.504027983
Atomization energy at 298.15 K (kcal/mol): -1133.543552762
Atomization enthalpy at 298.15 K (kcal/mol): -1139.46849274
Atomization free energy at 298.15 K (kcal/mol): -1052.151870408