Molecule SMILES: C#CC(=O)c1conn1
Rotational constants A, B, C (GHz): 3.70276, 1.23919, 0.92846
Dipole moment mu (Debye): 0.4792
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1122.5035
Zero-point vibrational energy (Hartree): 0.0637
Internal energy at 0 K (Hartree): -451.493135
Internal energy at 298.15 K (Hartree): -451.485536
Enthalpy at 298.15 K (Hartree): -451.484592
Free energy at 298.15 K (Hartree): -451.525924
Heat capacity at 298.15 K (cal/mol K): 26.67
Atomization energy at 0 K (kcal/mol): -1231.0779041411
Atomization energy at 298.15 K (kcal/mol): -1236.0866809791
Atomization enthalpy at 298.15 K (kcal/mol): -1242.011620957
Atomization free energy at 298.15 K (kcal/mol): -1155.010008143