Molecule SMILES: C#CC(=O)c1c[nH]nc1
Rotational constants A, B, C (GHz): 3.65972, 1.21316, 0.91113
Dipole moment mu (Debye): 2.0266
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1167.9801
Zero-point vibrational energy (Hartree): 0.090255
Internal energy at 0 K (Hartree): -415.607158
Internal energy at 298.15 K (Hartree): -415.599574
Enthalpy at 298.15 K (Hartree): -415.59863
Free energy at 298.15 K (Hartree): -415.639841
Heat capacity at 298.15 K (cal/mol K): 27.524
Atomization energy at 0 K (kcal/mol): -1438.9615956971
Atomization energy at 298.15 K (kcal/mol): -1445.7575181671
Atomization enthalpy at 298.15 K (kcal/mol): -1452.868450155
Atomization free energy at 298.15 K (kcal/mol): -1349.712245645