Molecule SMILES: N=C1ON=CC=CC1=N
Rotational constants A, B, C (GHz): 2.61515, 1.84517, 1.12636
Dipole moment mu (Debye): 2.5404
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0947
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1007.4682
Zero-point vibrational energy (Hartree): 0.101851
Internal energy at 0 K (Hartree): -432.82341
Internal energy at 298.15 K (Hartree): -432.816035
Enthalpy at 298.15 K (Hartree): -432.815091
Free energy at 298.15 K (Hartree): -432.855957
Heat capacity at 298.15 K (cal/mol K): 27.421
Atomization energy at 0 K (kcal/mol): -1425.714880707
Atomization energy at 298.15 K (kcal/mol): -1433.529877793
Atomization enthalpy at 298.15 K (kcal/mol): -1441.233805786
Atomization free energy at 298.15 K (kcal/mol): -1329.386601626