Molecule SMILES: C#CC(=O)c1cnoc1
Rotational constants A, B, C (GHz): 3.68764, 1.20485, 0.90814
Dipole moment mu (Debye): 3.2839
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1155.5938
Zero-point vibrational energy (Hartree): 0.076773
Internal energy at 0 K (Hartree): -435.453474
Internal energy at 298.15 K (Hartree): -435.445996
Enthalpy at 298.15 K (Hartree): -435.445052
Free energy at 298.15 K (Hartree): -435.486162
Heat capacity at 298.15 K (cal/mol K): 26.697
Atomization energy at 0 K (kcal/mol): -1354.7944410361
Atomization energy at 298.15 K (kcal/mol): -1360.7683267161
Atomization enthalpy at 298.15 K (kcal/mol): -1367.286262699
Atomization free energy at 298.15 K (kcal/mol): -1272.285792662