Molecule SMILES: OC1CC11CC=CC1=O
Rotational constants A, B, C (GHz): 2.64145, 1.54239, 1.14399
Dipole moment mu (Debye): 2.9739
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1075.7881
Zero-point vibrational energy (Hartree): 0.135989
Internal energy at 0 K (Hartree): -421.847251
Internal energy at 298.15 K (Hartree): -421.839234
Enthalpy at 298.15 K (Hartree): -421.83829
Free energy at 298.15 K (Hartree): -421.879785
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1749.8119840451
Atomization energy at 298.15 K (kcal/mol): -1759.8910336031
Atomization enthalpy at 298.15 K (kcal/mol): -1769.373949611
Atomization free energy at 298.15 K (kcal/mol): -1634.0874017741