Molecule SMILES: C#Cc1[nH]c(=O)ncn1
Rotational constants A, B, C (GHz): 3.7431, 1.2951, 0.96219
Dipole moment mu (Debye): 5.1388
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0926
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1104.5676
Zero-point vibrational energy (Hartree): 0.07893
Internal energy at 0 K (Hartree): -431.695311
Internal energy at 298.15 K (Hartree): -431.688172
Enthalpy at 298.15 K (Hartree): -431.687228
Free energy at 298.15 K (Hartree): -431.727269
Heat capacity at 298.15 K (cal/mol K): 26.199
Atomization energy at 0 K (kcal/mol): -1345.67422523
Atomization energy at 298.15 K (kcal/mol): -1351.860208952
Atomization enthalpy at 298.15 K (kcal/mol): -1358.378144935
Atomization free energy at 298.15 K (kcal/mol): -1262.34730512