Molecule SMILES: CC(OC=O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.19514, 1.2477, 0.99973
Dipole moment mu (Debye): 2.7734
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1211.1785
Zero-point vibrational energy (Hartree): 0.106887
Internal energy at 0 K (Hartree): -457.746054
Internal energy at 298.15 K (Hartree): -457.736238
Enthalpy at 298.15 K (Hartree): -457.735293
Free energy at 298.15 K (Hartree): -457.78106
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -1549.9767229231
Atomization energy at 298.15 K (kcal/mol): -1557.1491507931
Atomization enthalpy at 298.15 K (kcal/mol): -1565.4454472821
Atomization free energy at 298.15 K (kcal/mol): -1448.9182810001