Molecule SMILES: CCC(CO)C(=O)C#C
Rotational constants A, B, C (GHz): 1.7933, 1.27508, 0.86941
Dipole moment mu (Debye): 2.8922
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1388.4455
Zero-point vibrational energy (Hartree): 0.155371
Internal energy at 0 K (Hartree): -423.001523
Internal energy at 298.15 K (Hartree): -422.990769
Enthalpy at 298.15 K (Hartree): -422.989825
Free energy at 298.15 K (Hartree): -423.038202
Heat capacity at 298.15 K (cal/mol K): 37.553
Atomization energy at 0 K (kcal/mol): -1846.2764325791
Atomization energy at 298.15 K (kcal/mol): -1856.415095492
Atomization enthalpy at 298.15 K (kcal/mol): -1867.0840035101
Atomization free energy at 298.15 K (kcal/mol): -1719.781913341