Molecule SMILES: CCC#CC(=O)OC
Rotational constants A, B, C (GHz): 5.72167, 0.8129, 0.72135
Dipole moment mu (Debye): 2.3901
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1563.1457
Zero-point vibrational energy (Hartree): 0.128151
Internal energy at 0 K (Hartree): -383.747239
Internal energy at 298.15 K (Hartree): -383.737747
Enthalpy at 298.15 K (Hartree): -383.736803
Free energy at 298.15 K (Hartree): -383.783732
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1590.901604885
Atomization energy at 298.15 K (kcal/mol): -1599.1658984151
Atomization enthalpy at 298.15 K (kcal/mol): -1608.056445927
Atomization free energy at 298.15 K (kcal/mol): -1486.78844915