Molecule SMILES: N=C1ON=C(N=C1)C#C
Rotational constants A, B, C (GHz): 5.83952, 1.09286, 0.92057
Dipole moment mu (Debye): 1.0944
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.104
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1159.9347
Zero-point vibrational energy (Hartree): 0.076542
Internal energy at 0 K (Hartree): -431.596494
Internal energy at 298.15 K (Hartree): -431.589091
Enthalpy at 298.15 K (Hartree): -431.588147
Free energy at 298.15 K (Hartree): -431.628784
Heat capacity at 298.15 K (cal/mol K): 27.288
Atomization energy at 0 K (kcal/mol): -1283.665668377
Atomization energy at 298.15 K (kcal/mol): -1289.685989723
Atomization enthalpy at 298.15 K (kcal/mol): -1296.203925706
Atomization free energy at 298.15 K (kcal/mol): -1200.547081255