Molecule SMILES: NC1=C(O)ON=CC1=N
Rotational constants A, B, C (GHz): 2.37472, 1.91338, 1.06086
Dipole moment mu (Debye): 1.7546
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1451
Electronic spatial extent r2 (Bohr^2): 1036.1199
Zero-point vibrational energy (Hartree): 0.101416
Internal energy at 0 K (Hartree): -469.980807
Internal energy at 298.15 K (Hartree): -469.972901
Enthalpy at 298.15 K (Hartree): -469.971957
Free energy at 298.15 K (Hartree): -470.012924
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1387.807062017
Atomization energy at 298.15 K (kcal/mol): -1395.288224315
Atomization enthalpy at 298.15 K (kcal/mol): -1402.992152308
Atomization free energy at 298.15 K (kcal/mol): -1290.952930394