Molecule SMILES: C#Cc1c[nH]c(=O)cn1
Rotational constants A, B, C (GHz): 5.80869, 1.04397, 0.88493
Dipole moment mu (Debye): 3.6018
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1203.4105
Zero-point vibrational energy (Hartree): 0.090266
Internal energy at 0 K (Hartree): -415.630433
Internal energy at 298.15 K (Hartree): -415.62315
Enthalpy at 298.15 K (Hartree): -415.622206
Free energy at 298.15 K (Hartree): -415.662259
Heat capacity at 298.15 K (cal/mol K): 27.667
Atomization energy at 0 K (kcal/mol): -1453.566867672
Atomization energy at 298.15 K (kcal/mol): -1460.551670351
Atomization enthalpy at 298.15 K (kcal/mol): -1467.662602339
Atomization free energy at 298.15 K (kcal/mol): -1363.779742407