Molecule SMILES: CCC(C=O)C#CC
Rotational constants A, B, C (GHz): 3.24652, 1.04745, 0.82766
Dipole moment mu (Debye): 2.8456
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1407.1307
Zero-point vibrational energy (Hartree): 0.150184
Internal energy at 0 K (Hartree): -347.796737
Internal energy at 298.15 K (Hartree): -347.786553
Enthalpy at 298.15 K (Hartree): -347.785609
Free energy at 298.15 K (Hartree): -347.833966
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1758.295278216
Atomization energy at 298.15 K (kcal/mol): -1767.9030685151
Atomization enthalpy at 298.15 K (kcal/mol): -1777.979608037
Atomization free energy at 298.15 K (kcal/mol): -1641.529031005