Molecule SMILES: C#Cc1cn(nn1)C=O
Rotational constants A, B, C (GHz): 7.57564, 0.90796, 0.81079
Dipole moment mu (Debye): 5.0764
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1286.9739
Zero-point vibrational energy (Hartree): 0.076706
Internal energy at 0 K (Hartree): -431.638776
Internal energy at 298.15 K (Hartree): -431.631272
Enthalpy at 298.15 K (Hartree): -431.630327
Free energy at 298.15 K (Hartree): -431.671106
Heat capacity at 298.15 K (cal/mol K): 26.932
Atomization energy at 0 K (kcal/mol): -1310.198003915
Atomization energy at 298.15 K (kcal/mol): -1316.1549468521
Atomization enthalpy at 298.15 K (kcal/mol): -1322.672255326
Atomization free energy at 298.15 K (kcal/mol): -1227.1045171531