Molecule SMILES: CCOC(C)C#CC=O
Rotational constants A, B, C (GHz): 3.7937, 0.58976, 0.52662
Dipole moment mu (Debye): 3.9853
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 2070.4234
Zero-point vibrational energy (Hartree): 0.15491
Internal energy at 0 K (Hartree): -422.997199
Internal energy at 298.15 K (Hartree): -422.986187
Enthalpy at 298.15 K (Hartree): -422.985243
Free energy at 298.15 K (Hartree): -423.035519
Heat capacity at 298.15 K (cal/mol K): 36.649
Atomization energy at 0 K (kcal/mol): -1843.5630836631
Atomization energy at 298.15 K (kcal/mol): -1853.539849254
Atomization enthalpy at 298.15 K (kcal/mol): -1864.208757272
Atomization free energy at 298.15 K (kcal/mol): -1718.0983066941