Molecule SMILES: CC1C=CC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.22954, 1.87156, 1.17715
Dipole moment mu (Debye): 3.5697
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1082.2709
Zero-point vibrational energy (Hartree): 0.1598
Internal energy at 0 K (Hartree): -385.922782
Internal energy at 298.15 K (Hartree): -385.914585
Enthalpy at 298.15 K (Hartree): -385.913641
Free energy at 298.15 K (Hartree): -385.955503
Heat capacity at 298.15 K (cal/mol K): 31.871
Atomization energy at 0 K (kcal/mol): -1933.541599173
Atomization energy at 298.15 K (kcal/mol): -1945.2854301081
Atomization enthalpy at 298.15 K (kcal/mol): -1955.954338126
Atomization free energy at 298.15 K (kcal/mol): -1804.8194229851