Molecule SMILES: N=C1ON=CC=N1
Rotational constants A, B, C (GHz): 5.8575, 3.03769, 2.00033
Dipole moment mu (Debye): 3.4961
Isotropic polarizability alpha (Bohr^3): 52.74
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 578.1077
Zero-point vibrational energy (Hartree): 0.067602
Internal energy at 0 K (Hartree): -355.457663
Internal energy at 298.15 K (Hartree): -355.452261
Enthalpy at 298.15 K (Hartree): -355.451316
Free energy at 298.15 K (Hartree): -355.487684
Heat capacity at 298.15 K (cal/mol K): 19.151
Atomization energy at 0 K (kcal/mol): -1004.244068294
Atomization energy at 298.15 K (kcal/mol): -1009.741674643
Atomization enthalpy at 298.15 K (kcal/mol): -1015.074246125
Atomization free energy at 298.15 K (kcal/mol): -937.955900061