Molecule SMILES: C1CC(C1)C#CCO
Rotational constants A, B, C (GHz): 7.74345, 0.73367, 0.71479
Dipole moment mu (Debye): 1.3679
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1598.7288
Zero-point vibrational energy (Hartree): 0.153214
Internal energy at 0 K (Hartree): -347.755779
Internal energy at 298.15 K (Hartree): -347.746899
Enthalpy at 298.15 K (Hartree): -347.745955
Free energy at 298.15 K (Hartree): -347.79093
Heat capacity at 298.15 K (cal/mol K): 31.037
Atomization energy at 0 K (kcal/mol): -1732.5937645941
Atomization energy at 298.15 K (kcal/mol): -1743.019826629
Atomization enthalpy at 298.15 K (kcal/mol): -1753.096366151
Atomization free energy at 298.15 K (kcal/mol): -1614.5235536811