Molecule SMILES: CC12CC1C1CC(=O)C21
Rotational constants A, B, C (GHz): 2.84255, 1.51151, 1.26183
Dipole moment mu (Debye): 2.9213
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1066.921
Zero-point vibrational energy (Hartree): 0.15871
Internal energy at 0 K (Hartree): -385.86058
Internal energy at 298.15 K (Hartree): -385.852681
Enthalpy at 298.15 K (Hartree): -385.851736
Free energy at 298.15 K (Hartree): -385.892761
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1894.5092843551
Atomization energy at 298.15 K (kcal/mol): -1906.4401129721
Atomization enthalpy at 298.15 K (kcal/mol): -1917.108393481
Atomization free energy at 298.15 K (kcal/mol): -1765.4482533071