Molecule SMILES: CC(=O)CC12CC1CO2
Rotational constants A, B, C (GHz): 3.40912, 1.12291, 0.96358
Dipole moment mu (Debye): 2.8581
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1260.4192
Zero-point vibrational energy (Hartree): 0.157179
Internal energy at 0 K (Hartree): -423.003903
Internal energy at 298.15 K (Hartree): -422.994881
Enthalpy at 298.15 K (Hartree): -422.993937
Free energy at 298.15 K (Hartree): -423.038894
Heat capacity at 298.15 K (cal/mol K): 32.955
Atomization energy at 0 K (kcal/mol): -1847.7699039991
Atomization energy at 298.15 K (kcal/mol): -1858.9954125001
Atomization enthalpy at 298.15 K (kcal/mol): -1869.664320518
Atomization free energy at 298.15 K (kcal/mol): -1720.2161495691