Molecule SMILES: CC1=CCC(O)C11CO1
Rotational constants A, B, C (GHz): 2.2786, 1.74367, 1.1007
Dipole moment mu (Debye): 2.7866
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1122.9548
Zero-point vibrational energy (Hartree): 0.158371
Internal energy at 0 K (Hartree): -423.020684
Internal energy at 298.15 K (Hartree): -423.011893
Enthalpy at 298.15 K (Hartree): -423.010949
Free energy at 298.15 K (Hartree): -423.054147
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1858.3001325281
Atomization energy at 298.15 K (kcal/mol): -1869.6705956081
Atomization enthalpy at 298.15 K (kcal/mol): -1880.339503626
Atomization free energy at 298.15 K (kcal/mol): -1729.7875443461