Molecule SMILES: CCC(O)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.0147, 1.21442, 0.80055
Dipole moment mu (Debye): 1.28
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1428.2492
Zero-point vibrational energy (Hartree): 0.154454
Internal energy at 0 K (Hartree): -422.997382
Internal energy at 298.15 K (Hartree): -422.986537
Enthalpy at 298.15 K (Hartree): -422.985593
Free energy at 298.15 K (Hartree): -423.034464
Heat capacity at 298.15 K (cal/mol K): 37.954
Atomization energy at 0 K (kcal/mol): -1843.6779178101
Atomization energy at 298.15 K (kcal/mol): -1853.759477404
Atomization enthalpy at 298.15 K (kcal/mol): -1864.428385422
Atomization free energy at 298.15 K (kcal/mol): -1717.436284699