Molecule SMILES: CCOC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.81956, 0.93114, 0.7993
Dipole moment mu (Debye): 1.5242
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1411.049
Zero-point vibrational energy (Hartree): 0.10895
Internal energy at 0 K (Hartree): -457.763033
Internal energy at 298.15 K (Hartree): -457.753388
Enthalpy at 298.15 K (Hartree): -457.752444
Free energy at 298.15 K (Hartree): -457.799043
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1560.6311982341
Atomization energy at 298.15 K (kcal/mol): -1567.910930143
Atomization enthalpy at 298.15 K (kcal/mol): -1576.2078541411
Atomization free energy at 298.15 K (kcal/mol): -1460.202775347