Molecule SMILES: CC#CC1CCC1(C)O
Rotational constants A, B, C (GHz): 2.83878, 0.93935, 0.84214
Dipole moment mu (Debye): 1.4523
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1501.5482
Zero-point vibrational energy (Hartree): 0.179745
Internal energy at 0 K (Hartree): -387.065446
Internal energy at 298.15 K (Hartree): -387.054881
Enthalpy at 298.15 K (Hartree): -387.053937
Free energy at 298.15 K (Hartree): -387.103687
Heat capacity at 298.15 K (cal/mol K): 38.085
Atomization energy at 0 K (kcal/mol): -2022.7219232351
Atomization energy at 298.15 K (kcal/mol): -2034.7569183461
Atomization enthalpy at 298.15 K (kcal/mol): -2046.611818374
Atomization free energy at 298.15 K (kcal/mol): -1884.0926349551