Molecule SMILES: O=C1ON=NC=C1C#N
Rotational constants A, B, C (GHz): 3.20575, 1.52352, 1.03272
Dipole moment mu (Debye): 3.3036
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.3088
LUMO energy (Hartree): -0.1515
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1003.7852
Zero-point vibrational energy (Hartree): 0.05319
Internal energy at 0 K (Hartree): -467.581881
Internal energy at 298.15 K (Hartree): -467.574804
Enthalpy at 298.15 K (Hartree): -467.57386
Free energy at 298.15 K (Hartree): -467.613898
Heat capacity at 298.15 K (cal/mol K): 24.894
Atomization energy at 0 K (kcal/mol): -1138.162646511
Atomization energy at 298.15 K (kcal/mol): -1142.609802794
Atomization enthalpy at 298.15 K (kcal/mol): -1147.9417467671
Atomization free energy at 298.15 K (kcal/mol): -1067.987687532