Molecule SMILES: NC1=NC2C(O1)C2C#C
Rotational constants A, B, C (GHz): 2.61403, 1.67533, 1.33266
Dipole moment mu (Debye): 2.014
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 979.0242
Zero-point vibrational energy (Hartree): 0.113012
Internal energy at 0 K (Hartree): -416.773787
Internal energy at 298.15 K (Hartree): -416.766092
Enthalpy at 298.15 K (Hartree): -416.765147
Free energy at 298.15 K (Hartree): -416.805815
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1543.180172944
Atomization energy at 298.15 K (kcal/mol): -1551.683547403
Atomization enthalpy at 298.15 K (kcal/mol): -1559.979843892
Atomization free energy at 298.15 K (kcal/mol): -1440.148842725