Molecule SMILES: CCC(CO)(CO)C#C
Rotational constants A, B, C (GHz): 1.76229, 1.44662, 1.05517
Dipole moment mu (Debye): 1.6929
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1271.3026
Zero-point vibrational energy (Hartree): 0.179657
Internal energy at 0 K (Hartree): -424.186526
Internal energy at 298.15 K (Hartree): -424.175619
Enthalpy at 298.15 K (Hartree): -424.174675
Free energy at 298.15 K (Hartree): -424.222618
Heat capacity at 298.15 K (cal/mol K): 39.882
Atomization energy at 0 K (kcal/mol): -1962.0248601921
Atomization energy at 298.15 K (kcal/mol): -1973.844619716
Atomization enthalpy at 298.15 K (kcal/mol): -1985.699519744
Atomization free energy at 298.15 K (kcal/mol): -1821.791031399