Molecule SMILES: CC(C)C(CC#C)C=O
Rotational constants A, B, C (GHz): 2.26881, 1.1174, 0.79384
Dipole moment mu (Debye): 2.7709
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1470.8294
Zero-point vibrational energy (Hartree): 0.178206
Internal energy at 0 K (Hartree): -387.072097
Internal energy at 298.15 K (Hartree): -387.061182
Enthalpy at 298.15 K (Hartree): -387.060237
Free energy at 298.15 K (Hartree): -387.108775
Heat capacity at 298.15 K (cal/mol K): 39.014
Atomization energy at 0 K (kcal/mol): -2026.895485594
Atomization energy at 298.15 K (kcal/mol): -2038.7108525551
Atomization enthalpy at 298.15 K (kcal/mol): -2050.565125074
Atomization free energy at 298.15 K (kcal/mol): -1887.2854007471