Molecule SMILES: CCC#CC1CC(O)C1
Rotational constants A, B, C (GHz): 5.87584, 0.54344, 0.54018
Dipole moment mu (Debye): 1.5056
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 2128.3733
Zero-point vibrational energy (Hartree): 0.18135
Internal energy at 0 K (Hartree): -387.058142
Internal energy at 298.15 K (Hartree): -387.04798
Enthalpy at 298.15 K (Hartree): -387.047036
Free energy at 298.15 K (Hartree): -387.095786
Heat capacity at 298.15 K (cal/mol K): 36.618
Atomization energy at 0 K (kcal/mol): -2018.138597499
Atomization energy at 298.15 K (kcal/mol): -2030.4264787371
Atomization enthalpy at 298.15 K (kcal/mol): -2042.281378765
Atomization free energy at 298.15 K (kcal/mol): -1879.134686346