Molecule SMILES: CCC(OCC#C)C=O
Rotational constants A, B, C (GHz): 2.17937, 0.94244, 0.69392
Dipole moment mu (Debye): 1.7041
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1611.7403
Zero-point vibrational energy (Hartree): 0.154241
Internal energy at 0 K (Hartree): -422.987265
Internal energy at 298.15 K (Hartree): -422.976548
Enthalpy at 298.15 K (Hartree): -422.975604
Free energy at 298.15 K (Hartree): -423.024501
Heat capacity at 298.15 K (cal/mol K): 36.867
Atomization energy at 0 K (kcal/mol): -1837.3294092571
Atomization energy at 298.15 K (kcal/mol): -1847.491290003
Atomization enthalpy at 298.15 K (kcal/mol): -1858.160198021
Atomization free energy at 298.15 K (kcal/mol): -1711.184412532