Molecule SMILES: COCC(C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.35046, 1.05227, 0.77945
Dipole moment mu (Debye): 1.1813
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1495.8547
Zero-point vibrational energy (Hartree): 0.154269
Internal energy at 0 K (Hartree): -422.997743
Internal energy at 298.15 K (Hartree): -422.986796
Enthalpy at 298.15 K (Hartree): -422.985852
Free energy at 298.15 K (Hartree): -423.035306
Heat capacity at 298.15 K (cal/mol K): 37.431
Atomization energy at 0 K (kcal/mol): -1843.9044485591
Atomization energy at 298.15 K (kcal/mol): -1853.9220022351
Atomization enthalpy at 298.15 K (kcal/mol): -1864.590910253
Atomization free energy at 298.15 K (kcal/mol): -1717.9646472771