Molecule SMILES: CCC#CC(=O)C
Rotational constants A, B, C (GHz): 7.25727, 1.08525, 0.96087
Dipole moment mu (Debye): 3.5208
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1200.2744
Zero-point vibrational energy (Hartree): 0.12236
Internal energy at 0 K (Hartree): -308.518276
Internal energy at 298.15 K (Hartree): -308.509654
Enthalpy at 298.15 K (Hartree): -308.508709
Free energy at 298.15 K (Hartree): -308.552603
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1487.7491654291
Atomization energy at 298.15 K (kcal/mol): -1495.6708390451
Atomization enthalpy at 298.15 K (kcal/mol): -1503.968390552
Atomization free energy at 298.15 K (kcal/mol): -1391.659967277