Molecule SMILES: CC(C)(CC=O)CC#C
Rotational constants A, B, C (GHz): 3.94488, 0.80331, 0.79696
Dipole moment mu (Debye): 2.3176
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1509.1382
Zero-point vibrational energy (Hartree): 0.177797
Internal energy at 0 K (Hartree): -387.073631
Internal energy at 298.15 K (Hartree): -387.062776
Enthalpy at 298.15 K (Hartree): -387.061832
Free energy at 298.15 K (Hartree): -387.110182
Heat capacity at 298.15 K (cal/mol K): 39.317
Atomization energy at 0 K (kcal/mol): -2027.8580844
Atomization energy at 298.15 K (kcal/mol): -2039.7111019011
Atomization enthalpy at 298.15 K (kcal/mol): -2051.566001929
Atomization free energy at 298.15 K (kcal/mol): -1888.1683059101