Molecule SMILES: C#CC(=O)c1cnon1
Rotational constants A, B, C (GHz): 3.7956, 1.22904, 0.92841
Dipole moment mu (Debye): 1.5797
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2966
LUMO energy (Hartree): -0.1041
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1123.4021
Zero-point vibrational energy (Hartree): 0.064475
Internal energy at 0 K (Hartree): -451.472341
Internal energy at 298.15 K (Hartree): -451.464969
Enthalpy at 298.15 K (Hartree): -451.464025
Free energy at 298.15 K (Hartree): -451.505048
Heat capacity at 298.15 K (cal/mol K): 25.843
Atomization energy at 0 K (kcal/mol): -1218.029481995
Atomization energy at 298.15 K (kcal/mol): -1223.180703376
Atomization enthalpy at 298.15 K (kcal/mol): -1229.105643354
Atomization free energy at 298.15 K (kcal/mol): -1141.9101302591