Molecule SMILES: CCC(=O)C#CCOC
Rotational constants A, B, C (GHz): 6.70594, 0.49418, 0.46558
Dipole moment mu (Debye): 4.2332
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 2368.4633
Zero-point vibrational energy (Hartree): 0.15501
Internal energy at 0 K (Hartree): -423.00228
Internal energy at 298.15 K (Hartree): -422.991169
Enthalpy at 298.15 K (Hartree): -422.990225
Free energy at 298.15 K (Hartree): -423.041188
Heat capacity at 298.15 K (cal/mol K): 36.579
Atomization energy at 0 K (kcal/mol): -1846.7514568921
Atomization energy at 298.15 K (kcal/mol): -1856.666099092
Atomization enthalpy at 298.15 K (kcal/mol): -1867.33500711
Atomization free energy at 298.15 K (kcal/mol): -1721.655655215