Molecule SMILES: CCOC(=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.90636, 0.984, 0.82292
Dipole moment mu (Debye): 1.5656
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1466.68
Zero-point vibrational energy (Hartree): 0.155717
Internal energy at 0 K (Hartree): -423.033503
Internal energy at 298.15 K (Hartree): -423.022959
Enthalpy at 298.15 K (Hartree): -423.022014
Free energy at 298.15 K (Hartree): -423.070419
Heat capacity at 298.15 K (cal/mol K): 36.927
Atomization energy at 0 K (kcal/mol): -1866.3441703991
Atomization energy at 298.15 K (kcal/mol): -1876.614610202
Atomization enthalpy at 298.15 K (kcal/mol): -1887.282890711
Atomization free energy at 298.15 K (kcal/mol): -1739.9983707941