Molecule SMILES: N=C1N=COC(=N1)C#C
Rotational constants A, B, C (GHz): 3.89257, 1.29515, 0.97181
Dipole moment mu (Debye): 4.3734
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1104.7717
Zero-point vibrational energy (Hartree): 0.077965
Internal energy at 0 K (Hartree): -431.651523
Internal energy at 298.15 K (Hartree): -431.644259
Enthalpy at 298.15 K (Hartree): -431.643315
Free energy at 298.15 K (Hartree): -431.683849
Heat capacity at 298.15 K (cal/mol K): 26.468
Atomization energy at 0 K (kcal/mol): -1318.196861138
Atomization energy at 298.15 K (kcal/mol): -1324.304406235
Atomization enthalpy at 298.15 K (kcal/mol): -1330.822342218
Atomization free energy at 298.15 K (kcal/mol): -1235.10086434