Molecule SMILES: CC#CC1(C)CCO1
Rotational constants A, B, C (GHz): 3.82387, 1.20155, 1.07464
Dipole moment mu (Debye): 1.7536
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1191.9657
Zero-point vibrational energy (Hartree): 0.151486
Internal energy at 0 K (Hartree): -347.767088
Internal energy at 298.15 K (Hartree): -347.757837
Enthalpy at 298.15 K (Hartree): -347.756893
Free energy at 298.15 K (Hartree): -347.802733
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1739.6902638751
Atomization energy at 298.15 K (kcal/mol): -1749.8835200711
Atomization enthalpy at 298.15 K (kcal/mol): -1759.960059593
Atomization free energy at 298.15 K (kcal/mol): -1621.930042408