Molecule SMILES: CC#CC1CC1(C)CO
Rotational constants A, B, C (GHz): 4.39065, 0.71451, 0.6792
Dipole moment mu (Debye): 1.2144
Isotropic polarizability alpha (Bohr^3): 90.23
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1737.5088
Zero-point vibrational energy (Hartree): 0.179475
Internal energy at 0 K (Hartree): -387.055926
Internal energy at 298.15 K (Hartree): -387.044888
Enthalpy at 298.15 K (Hartree): -387.043944
Free energy at 298.15 K (Hartree): -387.093314
Heat capacity at 298.15 K (cal/mol K): 38.774
Atomization energy at 0 K (kcal/mol): -2016.7480375551
Atomization energy at 298.15 K (kcal/mol): -2028.4862209091
Atomization enthalpy at 298.15 K (kcal/mol): -2040.341120937
Atomization free energy at 298.15 K (kcal/mol): -1877.5834840981