Molecule SMILES: N=C1OC=C(C=N1)C#C
Rotational constants A, B, C (GHz): 5.79334, 1.05652, 0.89356
Dipole moment mu (Debye): 4.2079
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1200.713
Zero-point vibrational energy (Hartree): 0.089174
Internal energy at 0 K (Hartree): -415.597484
Internal energy at 298.15 K (Hartree): -415.589996
Enthalpy at 298.15 K (Hartree): -415.589051
Free energy at 298.15 K (Hartree): -415.629876
Heat capacity at 298.15 K (cal/mol K): 27.997
Atomization energy at 0 K (kcal/mol): -1432.891073631
Atomization energy at 298.15 K (kcal/mol): -1439.747236965
Atomization enthalpy at 298.15 K (kcal/mol): -1446.857541444
Atomization free energy at 298.15 K (kcal/mol): -1343.45911846