Molecule SMILES: CC(CC(C)C#C)C=O
Rotational constants A, B, C (GHz): 2.35479, 0.87731, 0.82187
Dipole moment mu (Debye): 2.8902
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1548.7538
Zero-point vibrational energy (Hartree): 0.1784
Internal energy at 0 K (Hartree): -387.074245
Internal energy at 298.15 K (Hartree): -387.063246
Enthalpy at 298.15 K (Hartree): -387.062302
Free energy at 298.15 K (Hartree): -387.111522
Heat capacity at 298.15 K (cal/mol K): 38.938
Atomization energy at 0 K (kcal/mol): -2028.2433749261
Atomization energy at 298.15 K (kcal/mol): -2040.0060311311
Atomization enthalpy at 298.15 K (kcal/mol): -2051.860931159
Atomization free energy at 298.15 K (kcal/mol): -1889.0091679701