Molecule SMILES: NC1=C(O)N=CC(=N)O1
Rotational constants A, B, C (GHz): 3.09888, 1.49867, 1.01099
Dipole moment mu (Debye): 3.568
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1285
Electronic spatial extent r2 (Bohr^2): 1083.8093
Zero-point vibrational energy (Hartree): 0.101064
Internal energy at 0 K (Hartree): -470.027317
Internal energy at 298.15 K (Hartree): -470.019319
Enthalpy at 298.15 K (Hartree): -470.018375
Free energy at 298.15 K (Hartree): -470.059588
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1416.992505607
Atomization energy at 298.15 K (kcal/mol): -1424.415937077
Atomization enthalpy at 298.15 K (kcal/mol): -1432.11986507
Atomization free energy at 298.15 K (kcal/mol): -1320.2350103701