Molecule SMILES: CC(O)(CO)CCC#C
Rotational constants A, B, C (GHz): 3.98637, 0.71855, 0.70014
Dipole moment mu (Debye): 2.729
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1672.3839
Zero-point vibrational energy (Hartree): 0.178672
Internal energy at 0 K (Hartree): -424.193252
Internal energy at 298.15 K (Hartree): -424.18226
Enthalpy at 298.15 K (Hartree): -424.181316
Free energy at 298.15 K (Hartree): -424.229255
Heat capacity at 298.15 K (cal/mol K): 40.426
Atomization energy at 0 K (kcal/mol): -1966.245485726
Atomization energy at 298.15 K (kcal/mol): -1978.0119069851
Atomization enthalpy at 298.15 K (kcal/mol): -1989.866807013
Atomization free energy at 298.15 K (kcal/mol): -1825.955808632