Molecule SMILES: N=C1ON=CC(=N)C=C1
Rotational constants A, B, C (GHz): 3.45393, 1.3733, 0.98261
Dipole moment mu (Debye): 1.3632
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0913
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1113.3718
Zero-point vibrational energy (Hartree): 0.101808
Internal energy at 0 K (Hartree): -432.821833
Internal energy at 298.15 K (Hartree): -432.814354
Enthalpy at 298.15 K (Hartree): -432.81341
Free energy at 298.15 K (Hartree): -432.855119
Heat capacity at 298.15 K (cal/mol K): 27.463
Atomization energy at 0 K (kcal/mol): -1424.725299014
Atomization energy at 298.15 K (kcal/mol): -1432.475035164
Atomization enthalpy at 298.15 K (kcal/mol): -1440.178963157
Atomization free energy at 298.15 K (kcal/mol): -1328.860749084