Molecule SMILES: CC1C2CC(=O)C1CO2
Rotational constants A, B, C (GHz): 2.1142, 1.91629, 1.47764
Dipole moment mu (Debye): 2.4176
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 990.644
Zero-point vibrational energy (Hartree): 0.160801
Internal energy at 0 K (Hartree): -423.057935
Internal energy at 298.15 K (Hartree): -423.050323
Enthalpy at 298.15 K (Hartree): -423.049379
Free energy at 298.15 K (Hartree): -423.089792
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1881.6754702871
Atomization energy at 298.15 K (kcal/mol): -1893.7857664781
Atomization enthalpy at 298.15 K (kcal/mol): -1904.454674496
Atomization free energy at 298.15 K (kcal/mol): -1752.155102651