Molecule SMILES: COC(CO)C#CC=O
Rotational constants A, B, C (GHz): 2.78787, 0.73194, 0.59638
Dipole moment mu (Debye): 3.4223
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1781.3718
Zero-point vibrational energy (Hartree): 0.132449
Internal energy at 0 K (Hartree): -458.918243
Internal energy at 298.15 K (Hartree): -458.907801
Enthalpy at 298.15 K (Hartree): -458.906857
Free energy at 298.15 K (Hartree): -458.955319
Heat capacity at 298.15 K (cal/mol K): 34.798
Atomization energy at 0 K (kcal/mol): -1657.6842502101
Atomization energy at 298.15 K (kcal/mol): -1666.240962934
Atomization enthalpy at 298.15 K (kcal/mol): -1675.723878942
Atomization free energy at 298.15 K (kcal/mol): -1544.553790145