Molecule SMILES: CC(O)(C=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.9168, 1.20435, 1.04264
Dipole moment mu (Debye): 3.8545
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1155.0043
Zero-point vibrational energy (Hartree): 0.106412
Internal energy at 0 K (Hartree): -457.737793
Internal energy at 298.15 K (Hartree): -457.727534
Enthalpy at 298.15 K (Hartree): -457.72659
Free energy at 298.15 K (Hartree): -457.773896
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -1544.7928710741
Atomization energy at 298.15 K (kcal/mol): -1551.687312457
Atomization enthalpy at 298.15 K (kcal/mol): -1559.984236455
Atomization free energy at 298.15 K (kcal/mol): -1444.422806524