Molecule SMILES: CCC#CC1CCO1
Rotational constants A, B, C (GHz): 7.18743, 0.77965, 0.75947
Dipole moment mu (Debye): 1.7964
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1556.9676
Zero-point vibrational energy (Hartree): 0.152884
Internal energy at 0 K (Hartree): -347.759181
Internal energy at 298.15 K (Hartree): -347.750214
Enthalpy at 298.15 K (Hartree): -347.74927
Free energy at 298.15 K (Hartree): -347.796155
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1734.7285502121
Atomization energy at 298.15 K (kcal/mol): -1745.1000189641
Atomization enthalpy at 298.15 K (kcal/mol): -1755.176558486
Atomization free energy at 298.15 K (kcal/mol): -1617.8022882061