Molecule SMILES: NC1=C(NC=C1)OC=N
Rotational constants A, B, C (GHz): 3.21395, 1.18688, 0.90966
Dipole moment mu (Debye): 2.1245
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1242.0124
Zero-point vibrational energy (Hartree): 0.12512
Internal energy at 0 K (Hartree): -434.083207
Internal energy at 298.15 K (Hartree): -434.074413
Enthalpy at 298.15 K (Hartree): -434.073469
Free energy at 298.15 K (Hartree): -434.1174
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1588.397216466
Atomization energy at 298.15 K (kcal/mol): -1597.098883769
Atomization enthalpy at 298.15 K (kcal/mol): -1605.988803772
Atomization free energy at 298.15 K (kcal/mol): -1479.730855427