Molecule SMILES: CC#CC1=CCC(O)C1
Rotational constants A, B, C (GHz): 4.37086, 0.75169, 0.69776
Dipole moment mu (Debye): 1.8433
Isotropic polarizability alpha (Bohr^3): 92.44
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1671.3425
Zero-point vibrational energy (Hartree): 0.158423
Internal energy at 0 K (Hartree): -385.887617
Internal energy at 298.15 K (Hartree): -385.878109
Enthalpy at 298.15 K (Hartree): -385.877165
Free energy at 298.15 K (Hartree): -385.923293
Heat capacity at 298.15 K (cal/mol K): 34.339
Atomization energy at 0 K (kcal/mol): -1911.475245188
Atomization energy at 298.15 K (kcal/mol): -1922.3964118241
Atomization enthalpy at 298.15 K (kcal/mol): -1933.065319842
Atomization free energy at 298.15 K (kcal/mol): -1784.6073580951