Molecule SMILES: OC1CC=CC11CCO1
Rotational constants A, B, C (GHz): 2.75383, 1.52339, 1.24957
Dipole moment mu (Debye): 1.6977
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1068.9864
Zero-point vibrational energy (Hartree): 0.159827
Internal energy at 0 K (Hartree): -423.014572
Internal energy at 298.15 K (Hartree): -423.006397
Enthalpy at 298.15 K (Hartree): -423.005453
Free energy at 298.15 K (Hartree): -423.04768
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1854.4647975201
Atomization energy at 298.15 K (kcal/mol): -1866.221806144
Atomization enthalpy at 298.15 K (kcal/mol): -1876.890714162
Atomization free energy at 298.15 K (kcal/mol): -1725.7294436431