Molecule SMILES: C#Cc1cnn(n1)C=O
Rotational constants A, B, C (GHz): 6.87592, 0.94125, 0.82791
Dipole moment mu (Debye): 3.2509
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1264.1096
Zero-point vibrational energy (Hartree): 0.077618
Internal energy at 0 K (Hartree): -431.649257
Internal energy at 298.15 K (Hartree): -431.641898
Enthalpy at 298.15 K (Hartree): -431.640953
Free energy at 298.15 K (Hartree): -431.681438
Heat capacity at 298.15 K (cal/mol K): 26.435
Atomization energy at 0 K (kcal/mol): -1316.774925744
Atomization energy at 298.15 K (kcal/mol): -1322.8228574861
Atomization enthalpy at 298.15 K (kcal/mol): -1329.34016596
Atomization free energy at 298.15 K (kcal/mol): -1233.587940141