Molecule SMILES: CC(CCCO)C#C
Rotational constants A, B, C (GHz): 5.0625, 0.77494, 0.69722
Dipole moment mu (Debye): 1.2317
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1597.6632
Zero-point vibrational energy (Hartree): 0.174259
Internal energy at 0 K (Hartree): -348.970958
Internal energy at 298.15 K (Hartree): -348.960789
Enthalpy at 298.15 K (Hartree): -348.959845
Free energy at 298.15 K (Hartree): -349.006497
Heat capacity at 298.15 K (cal/mol K): 35.967
Atomization energy at 0 K (kcal/mol): -1867.277903791
Atomization energy at 298.15 K (kcal/mol): -1878.672212213
Atomization enthalpy at 298.15 K (kcal/mol): -1889.934743745
Atomization free energy at 298.15 K (kcal/mol): -1736.0802045981