Molecule SMILES: N=C1ON=CC(=C1)C#C
Rotational constants A, B, C (GHz): 3.76073, 1.21298, 0.91716
Dipole moment mu (Debye): 3.3096
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1170.3862
Zero-point vibrational energy (Hartree): 0.088559
Internal energy at 0 K (Hartree): -415.556088
Internal energy at 298.15 K (Hartree): -415.548565
Enthalpy at 298.15 K (Hartree): -415.547621
Free energy at 298.15 K (Hartree): -415.588304
Heat capacity at 298.15 K (cal/mol K): 28.21
Atomization energy at 0 K (kcal/mol): -1406.914711067
Atomization energy at 298.15 K (kcal/mol): -1413.748911586
Atomization enthalpy at 298.15 K (kcal/mol): -1420.859843574
Atomization free energy at 298.15 K (kcal/mol): -1317.372314312