Molecule SMILES: NC1=C(OC=N)C=NO1
Rotational constants A, B, C (GHz): 3.40675, 1.13254, 0.88657
Dipole moment mu (Debye): 2.1031
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1231.9647
Zero-point vibrational energy (Hartree): 0.100895
Internal energy at 0 K (Hartree): -469.981645
Internal energy at 298.15 K (Hartree): -469.973448
Enthalpy at 298.15 K (Hartree): -469.972504
Free energy at 298.15 K (Hartree): -470.015554
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1388.3329145591
Atomization energy at 298.15 K (kcal/mol): -1395.6314717381
Atomization enthalpy at 298.15 K (kcal/mol): -1403.335399731
Atomization free energy at 298.15 K (kcal/mol): -1292.603279064