Molecule SMILES: COC1CCC=CC1=O
Rotational constants A, B, C (GHz): 2.81145, 1.3691, 0.97995
Dipole moment mu (Debye): 3.4442
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1218.3329
Zero-point vibrational energy (Hartree): 0.159458
Internal energy at 0 K (Hartree): -423.052296
Internal energy at 298.15 K (Hartree): -423.043648
Enthalpy at 298.15 K (Hartree): -423.042704
Free energy at 298.15 K (Hartree): -423.085754
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1878.1369470361
Atomization energy at 298.15 K (kcal/mol): -1889.5971439031
Atomization enthalpy at 298.15 K (kcal/mol): -1900.266051921
Atomization free energy at 298.15 K (kcal/mol): -1749.621221309