Molecule SMILES: CC1(CC1)C#CCO
Rotational constants A, B, C (GHz): 4.66898, 0.88105, 0.83319
Dipole moment mu (Debye): 1.2225
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1433.5306
Zero-point vibrational energy (Hartree): 0.151708
Internal energy at 0 K (Hartree): -347.75754
Internal energy at 298.15 K (Hartree): -347.748175
Enthalpy at 298.15 K (Hartree): -347.747231
Free energy at 298.15 K (Hartree): -347.792719
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1733.6988079431
Atomization energy at 298.15 K (kcal/mol): -1743.8205281131
Atomization enthalpy at 298.15 K (kcal/mol): -1753.897067635
Atomization free energy at 298.15 K (kcal/mol): -1615.646167282