Molecule SMILES: CC#CCOCC(=O)C
Rotational constants A, B, C (GHz): 1.87355, 1.20934, 0.88142
Dipole moment mu (Debye): 2.0883
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1403.6164
Zero-point vibrational energy (Hartree): 0.154644
Internal energy at 0 K (Hartree): -423.007657
Internal energy at 298.15 K (Hartree): -422.996541
Enthalpy at 298.15 K (Hartree): -422.995597
Free energy at 298.15 K (Hartree): -423.046514
Heat capacity at 298.15 K (cal/mol K): 36.953
Atomization energy at 0 K (kcal/mol): -1850.1255727851
Atomization energy at 298.15 K (kcal/mol): -1860.03707744
Atomization enthalpy at 298.15 K (kcal/mol): -1870.705985458
Atomization free energy at 298.15 K (kcal/mol): -1724.997768149