Molecule SMILES: CCOC(=O)C#CC
Rotational constants A, B, C (GHz): 5.05596, 0.87383, 0.75559
Dipole moment mu (Debye): 2.3544
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1506.5802
Zero-point vibrational energy (Hartree): 0.127548
Internal energy at 0 K (Hartree): -383.752982
Internal energy at 298.15 K (Hartree): -383.743325
Enthalpy at 298.15 K (Hartree): -383.742381
Free energy at 298.15 K (Hartree): -383.792102
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1594.505389072
Atomization energy at 298.15 K (kcal/mol): -1602.666143617
Atomization enthalpy at 298.15 K (kcal/mol): -1611.556691129
Atomization free energy at 298.15 K (kcal/mol): -1492.04069948