Molecule SMILES: COCC(O)C#CC=O
Rotational constants A, B, C (GHz): 2.32923, 0.75737, 0.59946
Dipole moment mu (Debye): 3.4068
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1808.5114
Zero-point vibrational energy (Hartree): 0.131823
Internal energy at 0 K (Hartree): -458.914682
Internal energy at 298.15 K (Hartree): -458.903948
Enthalpy at 298.15 K (Hartree): -458.903004
Free energy at 298.15 K (Hartree): -458.952489
Heat capacity at 298.15 K (cal/mol K): 35.183
Atomization energy at 0 K (kcal/mol): -1655.4496906611
Atomization energy at 298.15 K (kcal/mol): -1663.8231707571
Atomization enthalpy at 298.15 K (kcal/mol): -1673.3060867651
Atomization free energy at 298.15 K (kcal/mol): -1542.7779396751