Molecule SMILES: N=C1C=NOC(=C1)C#C
Rotational constants A, B, C (GHz): 3.71218, 1.24259, 0.93096
Dipole moment mu (Debye): 0.9476
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1158.8909
Zero-point vibrational energy (Hartree): 0.088853
Internal energy at 0 K (Hartree): -415.54581
Internal energy at 298.15 K (Hartree): -415.538383
Enthalpy at 298.15 K (Hartree): -415.537439
Free energy at 298.15 K (Hartree): -415.57788
Heat capacity at 298.15 K (cal/mol K): 27.955
Atomization energy at 0 K (kcal/mol): -1400.465173565
Atomization energy at 298.15 K (kcal/mol): -1407.359614948
Atomization enthalpy at 298.15 K (kcal/mol): -1414.470546936
Atomization free energy at 298.15 K (kcal/mol): -1310.831160496