Molecule SMILES: CC(O)CC(C)(C)C#C
Rotational constants A, B, C (GHz): 2.12757, 1.07357, 0.94346
Dipole moment mu (Debye): 1.3779
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1432.4956
Zero-point vibrational energy (Hartree): 0.201578
Internal energy at 0 K (Hartree): -388.262258
Internal energy at 298.15 K (Hartree): -388.250943
Enthalpy at 298.15 K (Hartree): -388.249999
Free energy at 298.15 K (Hartree): -388.298265
Heat capacity at 298.15 K (cal/mol K): 42.431
Atomization energy at 0 K (kcal/mol): -2145.880604629
Atomization energy at 298.15 K (kcal/mol): -2159.222073478
Atomization enthalpy at 298.15 K (kcal/mol): -2172.262965516
Atomization free energy at 298.15 K (kcal/mol): -1992.478499471