Molecule SMILES: NC1=C(C#N)C(=N)OC1
Rotational constants A, B, C (GHz): 2.16611, 1.81182, 0.99288
Dipole moment mu (Debye): 7.6945
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1101.6497
Zero-point vibrational energy (Hartree): 0.102168
Internal energy at 0 K (Hartree): -432.914393
Internal energy at 298.15 K (Hartree): -432.906142
Enthalpy at 298.15 K (Hartree): -432.905197
Free energy at 298.15 K (Hartree): -432.947344
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1482.807532054
Atomization energy at 298.15 K (kcal/mol): -1490.072831256
Atomization enthalpy at 298.15 K (kcal/mol): -1497.77613174
Atomization free energy at 298.15 K (kcal/mol): -1386.732766609