Molecule SMILES: CC(O)C(=O)CCC#C
Rotational constants A, B, C (GHz): 4.03099, 0.70856, 0.6244
Dipole moment mu (Debye): 2.2635
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1751.1769
Zero-point vibrational energy (Hartree): 0.155208
Internal energy at 0 K (Hartree): -423.016141
Internal energy at 298.15 K (Hartree): -423.005676
Enthalpy at 298.15 K (Hartree): -423.004731
Free energy at 298.15 K (Hartree): -423.052676
Heat capacity at 298.15 K (cal/mol K): 37.258
Atomization energy at 0 K (kcal/mol): -1855.4493591411
Atomization energy at 298.15 K (kcal/mol): -1865.769372155
Atomization enthalpy at 298.15 K (kcal/mol): -1876.437652664
Atomization free energy at 298.15 K (kcal/mol): -1728.8644786071