Molecule SMILES: C#CC(=O)c1c[nH]cn1
Rotational constants A, B, C (GHz): 3.71977, 1.23784, 0.92877
Dipole moment mu (Debye): 4.779
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1155.4608
Zero-point vibrational energy (Hartree): 0.090002
Internal energy at 0 K (Hartree): -415.624136
Internal energy at 298.15 K (Hartree): -415.616538
Enthalpy at 298.15 K (Hartree): -415.615594
Free energy at 298.15 K (Hartree): -415.656787
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1449.6154434991
Atomization energy at 298.15 K (kcal/mol): -1456.402580843
Atomization enthalpy at 298.15 K (kcal/mol): -1463.513512831
Atomization free energy at 298.15 K (kcal/mol): -1360.3460131591