Molecule SMILES: CCOCC#CC(=O)C
Rotational constants A, B, C (GHz): 5.40442, 0.49322, 0.45713
Dipole moment mu (Debye): 4.2872
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 2388.0966
Zero-point vibrational energy (Hartree): 0.154815
Internal energy at 0 K (Hartree): -423.006686
Internal energy at 298.15 K (Hartree): -422.995604
Enthalpy at 298.15 K (Hartree): -422.99466
Free energy at 298.15 K (Hartree): -423.045415
Heat capacity at 298.15 K (cal/mol K): 36.645
Atomization energy at 0 K (kcal/mol): -1849.5162615461
Atomization energy at 298.15 K (kcal/mol): -1859.4491015071
Atomization enthalpy at 298.15 K (kcal/mol): -1870.118009525
Atomization free energy at 298.15 K (kcal/mol): -1724.308135758