Molecule SMILES: CCC(CC=O)C#CC
Rotational constants A, B, C (GHz): 2.30028, 0.79733, 0.61976
Dipole moment mu (Debye): 2.9086
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1825.2845
Zero-point vibrational energy (Hartree): 0.17842
Internal energy at 0 K (Hartree): -387.085201
Internal energy at 298.15 K (Hartree): -387.073741
Enthalpy at 298.15 K (Hartree): -387.072796
Free energy at 298.15 K (Hartree): -387.124489
Heat capacity at 298.15 K (cal/mol K): 38.538
Atomization energy at 0 K (kcal/mol): -2035.11836353
Atomization energy at 298.15 K (kcal/mol): -2046.5917380861
Atomization enthalpy at 298.15 K (kcal/mol): -2058.446010605
Atomization free energy at 298.15 K (kcal/mol): -1897.146077173