Molecule SMILES: CC#CCC1(C)CCO1
Rotational constants A, B, C (GHz): 3.61435, 0.81128, 0.78932
Dipole moment mu (Debye): 1.3585
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1595.1048
Zero-point vibrational energy (Hartree): 0.179867
Internal energy at 0 K (Hartree): -387.058245
Internal energy at 298.15 K (Hartree): -387.047754
Enthalpy at 298.15 K (Hartree): -387.04681
Free energy at 298.15 K (Hartree): -387.095599
Heat capacity at 298.15 K (cal/mol K): 36.848
Atomization energy at 0 K (kcal/mol): -2018.2032309261
Atomization energy at 298.15 K (kcal/mol): -2030.2846617031
Atomization enthalpy at 298.15 K (kcal/mol): -2042.139561731
Atomization free energy at 298.15 K (kcal/mol): -1879.0173421631