Molecule SMILES: CC(O)C(O)CCC#C
Rotational constants A, B, C (GHz): 3.51228, 0.71249, 0.61992
Dipole moment mu (Debye): 1.0895
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1799.5367
Zero-point vibrational energy (Hartree): 0.178441
Internal energy at 0 K (Hartree): -424.192927
Internal energy at 298.15 K (Hartree): -424.181795
Enthalpy at 298.15 K (Hartree): -424.180851
Free energy at 298.15 K (Hartree): -424.22952
Heat capacity at 298.15 K (cal/mol K): 40.377
Atomization energy at 0 K (kcal/mol): -1966.0415453011
Atomization energy at 298.15 K (kcal/mol): -1977.7201153001
Atomization enthalpy at 298.15 K (kcal/mol): -1989.575015328
Atomization free energy at 298.15 K (kcal/mol): -1826.122098517