Molecule SMILES: CC#CC(=O)C
Rotational constants A, B, C (GHz): 9.59568, 1.744, 1.50329
Dipole moment mu (Debye): 3.5644
Isotropic polarizability alpha (Bohr^3): 56.61
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 786.3721
Zero-point vibrational energy (Hartree): 0.093473
Internal energy at 0 K (Hartree): -269.230258
Internal energy at 298.15 K (Hartree): -269.222736
Enthalpy at 298.15 K (Hartree): -269.221792
Free energy at 298.15 K (Hartree): -269.263526
Heat capacity at 298.15 K (cal/mol K): 23.826
Atomization energy at 0 K (kcal/mol): -1211.205949129
Atomization energy at 298.15 K (kcal/mol): -1217.151596904
Atomization enthalpy at 298.15 K (kcal/mol): -1223.671415414
Atomization free energy at 298.15 K (kcal/mol): -1136.950299123