Molecule SMILES: CC(C=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.48316, 1.84709, 1.18706
Dipole moment mu (Debye): 1.176
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 990.3582
Zero-point vibrational energy (Hartree): 0.102714
Internal energy at 0 K (Hartree): -382.525524
Internal energy at 298.15 K (Hartree): -382.516496
Enthalpy at 298.15 K (Hartree): -382.515552
Free energy at 298.15 K (Hartree): -382.560672
Heat capacity at 298.15 K (cal/mol K): 30.247
Atomization energy at 0 K (kcal/mol): -1452.1160668641
Atomization energy at 298.15 K (kcal/mol): -1458.894419082
Atomization enthalpy at 298.15 K (kcal/mol): -1466.5989745841
Atomization free energy at 298.15 K (kcal/mol): -1360.529873296