Molecule SMILES: CCOC(=O)C#CC=O
Rotational constants A, B, C (GHz): 4.36904, 0.59731, 0.53982
Dipole moment mu (Debye): 3.5228
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1970.0711
Zero-point vibrational energy (Hartree): 0.109166
Internal energy at 0 K (Hartree): -457.766152
Internal energy at 298.15 K (Hartree): -457.756203
Enthalpy at 298.15 K (Hartree): -457.755259
Free energy at 298.15 K (Hartree): -457.80314
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1562.5883988051
Atomization energy at 298.15 K (kcal/mol): -1569.677367978
Atomization enthalpy at 298.15 K (kcal/mol): -1577.974291976
Atomization free energy at 298.15 K (kcal/mol): -1462.77367972