Molecule SMILES: CC#CC1(CCC1)CO
Rotational constants A, B, C (GHz): 2.27325, 1.08057, 0.853
Dipole moment mu (Debye): 1.8346
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1469.0551
Zero-point vibrational energy (Hartree): 0.181072
Internal energy at 0 K (Hartree): -387.056494
Internal energy at 298.15 K (Hartree): -387.046205
Enthalpy at 298.15 K (Hartree): -387.045261
Free energy at 298.15 K (Hartree): -387.092791
Heat capacity at 298.15 K (cal/mol K): 36.914
Atomization energy at 0 K (kcal/mol): -2017.104462667
Atomization energy at 298.15 K (kcal/mol): -2029.3126502621
Atomization enthalpy at 298.15 K (kcal/mol): -2041.16755029
Atomization free energy at 298.15 K (kcal/mol): -1877.255296891