Molecule SMILES: CCC(OC(C)=O)C#C
Rotational constants A, B, C (GHz): 1.83069, 1.28897, 0.88586
Dipole moment mu (Debye): 1.906
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1395.9234
Zero-point vibrational energy (Hartree): 0.154965
Internal energy at 0 K (Hartree): -423.03564
Internal energy at 298.15 K (Hartree): -423.024906
Enthalpy at 298.15 K (Hartree): -423.023962
Free energy at 298.15 K (Hartree): -423.073027
Heat capacity at 298.15 K (cal/mol K): 37.183
Atomization energy at 0 K (kcal/mol): -1867.6851571321
Atomization energy at 298.15 K (kcal/mol): -1877.836370225
Atomization enthalpy at 298.15 K (kcal/mol): -1888.505278243
Atomization free energy at 298.15 K (kcal/mol): -1741.6349142661