Molecule SMILES: N=C1OC=NC=C1C#N
Rotational constants A, B, C (GHz): 3.1214, 1.53996, 1.03121
Dipole moment mu (Debye): 5.1069
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1035.6353
Zero-point vibrational energy (Hartree): 0.079424
Internal energy at 0 K (Hartree): -431.707949
Internal energy at 298.15 K (Hartree): -431.700924
Enthalpy at 298.15 K (Hartree): -431.699979
Free energy at 298.15 K (Hartree): -431.739794
Heat capacity at 298.15 K (cal/mol K): 25.582
Atomization energy at 0 K (kcal/mol): -1353.604683972
Atomization energy at 298.15 K (kcal/mol): -1359.86220372
Atomization enthalpy at 298.15 K (kcal/mol): -1366.379512194
Atomization free energy at 298.15 K (kcal/mol): -1270.206855345