Molecule SMILES: CCC1OC1C#CCO
Rotational constants A, B, C (GHz): 2.76291, 0.74293, 0.62253
Dipole moment mu (Debye): 2.3292
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1810.7007
Zero-point vibrational energy (Hartree): 0.15658
Internal energy at 0 K (Hartree): -422.971172
Internal energy at 298.15 K (Hartree): -422.960791
Enthalpy at 298.15 K (Hartree): -422.959847
Free energy at 298.15 K (Hartree): -423.008769
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -1827.2309069201
Atomization energy at 298.15 K (kcal/mol): -1837.60363069
Atomization enthalpy at 298.15 K (kcal/mol): -1848.272538708
Atomization free energy at 298.15 K (kcal/mol): -1701.312440944