Molecule SMILES: CC(C)C#CCC=O
Rotational constants A, B, C (GHz): 4.93578, 0.74381, 0.69053
Dipole moment mu (Debye): 2.7344
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1643.4581
Zero-point vibrational energy (Hartree): 0.150345
Internal energy at 0 K (Hartree): -347.795806
Internal energy at 298.15 K (Hartree): -347.785901
Enthalpy at 298.15 K (Hartree): -347.784957
Free energy at 298.15 K (Hartree): -347.832722
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1757.7110673371
Atomization energy at 298.15 K (kcal/mol): -1767.4939326471
Atomization enthalpy at 298.15 K (kcal/mol): -1777.570472169
Atomization free energy at 298.15 K (kcal/mol): -1640.748409809