Molecule SMILES: CC12CC(=O)C1CCO2
Rotational constants A, B, C (GHz): 2.34681, 1.71069, 1.2815
Dipole moment mu (Debye): 1.862
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1050.7989
Zero-point vibrational energy (Hartree): 0.158705
Internal energy at 0 K (Hartree): -423.049419
Internal energy at 298.15 K (Hartree): -423.041222
Enthalpy at 298.15 K (Hartree): -423.040278
Free energy at 298.15 K (Hartree): -423.082283
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1876.3316036431
Atomization energy at 298.15 K (kcal/mol): -1888.074807069
Atomization enthalpy at 298.15 K (kcal/mol): -1898.743715087
Atomization free energy at 298.15 K (kcal/mol): -1747.44313757