Molecule SMILES: N=C1OC(=NC=C1)C#N
Rotational constants A, B, C (GHz): 3.49717, 1.34362, 0.97068
Dipole moment mu (Debye): 2.7611
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.1035
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1096.9212
Zero-point vibrational energy (Hartree): 0.078932
Internal energy at 0 K (Hartree): -431.701565
Internal energy at 298.15 K (Hartree): -431.69452
Enthalpy at 298.15 K (Hartree): -431.693576
Free energy at 298.15 K (Hartree): -431.733444
Heat capacity at 298.15 K (cal/mol K): 25.762
Atomization energy at 0 K (kcal/mol): -1349.598666516
Atomization energy at 298.15 K (kcal/mol): -1355.8436360841
Atomization enthalpy at 298.15 K (kcal/mol): -1362.361572067
Atomization free energy at 298.15 K (kcal/mol): -1266.222173195