Molecule SMILES: COC(C=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.15691, 1.37863, 0.95685
Dipole moment mu (Debye): 2.2893
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1218.197
Zero-point vibrational energy (Hartree): 0.107148
Internal energy at 0 K (Hartree): -457.723918
Internal energy at 298.15 K (Hartree): -457.71396
Enthalpy at 298.15 K (Hartree): -457.713016
Free energy at 298.15 K (Hartree): -457.759712
Heat capacity at 298.15 K (cal/mol K): 33.503
Atomization energy at 0 K (kcal/mol): -1536.0861836991
Atomization energy at 298.15 K (kcal/mol): -1543.169505291
Atomization enthalpy at 298.15 K (kcal/mol): -1551.466429289
Atomization free energy at 298.15 K (kcal/mol): -1435.522218868