Molecule SMILES: CC(C=O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.34654, 1.89689, 1.47246
Dipole moment mu (Debye): 3.2417
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 911.9628
Zero-point vibrational energy (Hartree): 0.102036
Internal energy at 0 K (Hartree): -382.518288
Internal energy at 298.15 K (Hartree): -382.509239
Enthalpy at 298.15 K (Hartree): -382.508294
Free energy at 298.15 K (Hartree): -382.552287
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1447.57541174
Atomization energy at 298.15 K (kcal/mol): -1454.340586269
Atomization enthalpy at 298.15 K (kcal/mol): -1462.044514262
Atomization free energy at 298.15 K (kcal/mol): -1355.268210331