Molecule SMILES: CC#CCC1CCC1O
Rotational constants A, B, C (GHz): 3.9068, 0.73205, 0.65385
Dipole moment mu (Debye): 1.4194
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1765.0255
Zero-point vibrational energy (Hartree): 0.180724
Internal energy at 0 K (Hartree): -387.056193
Internal energy at 298.15 K (Hartree): -387.045744
Enthalpy at 298.15 K (Hartree): -387.044799
Free energy at 298.15 K (Hartree): -387.093679
Heat capacity at 298.15 K (cal/mol K): 36.867
Atomization energy at 0 K (kcal/mol): -2016.9155824581
Atomization energy at 298.15 K (kcal/mol): -2029.0233686131
Atomization enthalpy at 298.15 K (kcal/mol): -2040.877641132
Atomization free energy at 298.15 K (kcal/mol): -1877.8125248831