Molecule SMILES: OC1C(NC1=N)C#C
Rotational constants A, B, C (GHz): 4.10608, 1.46933, 1.16422
Dipole moment mu (Debye): 2.726
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 985.2762
Zero-point vibrational energy (Hartree): 0.105772
Internal energy at 0 K (Hartree): -378.667396
Internal energy at 298.15 K (Hartree): -378.659326
Enthalpy at 298.15 K (Hartree): -378.658382
Free energy at 298.15 K (Hartree): -378.699911
Heat capacity at 298.15 K (cal/mol K): 29.355
Atomization energy at 0 K (kcal/mol): -1380.266913873
Atomization energy at 298.15 K (kcal/mol): -1387.6457922041
Atomization enthalpy at 298.15 K (kcal/mol): -1395.350347706
Atomization free energy at 298.15 K (kcal/mol): -1286.668298942