Molecule SMILES: C#CC(=O)c1cn[nH]n1
Rotational constants A, B, C (GHz): 3.78626, 1.23752, 0.93268
Dipole moment mu (Debye): 3.125
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1133.5537
Zero-point vibrational energy (Hartree): 0.078532
Internal energy at 0 K (Hartree): -431.644436
Internal energy at 298.15 K (Hartree): -431.637013
Enthalpy at 298.15 K (Hartree): -431.636069
Free energy at 298.15 K (Hartree): -431.67706
Heat capacity at 298.15 K (cal/mol K): 26.369
Atomization energy at 0 K (kcal/mol): -1313.749704855
Atomization energy at 298.15 K (kcal/mol): -1319.757476021
Atomization enthalpy at 298.15 K (kcal/mol): -1326.275412004
Atomization free energy at 298.15 K (kcal/mol): -1230.8407057391