Molecule SMILES: CC1C2CC(CO2)C1O
Rotational constants A, B, C (GHz): 2.27765, 1.82453, 1.50257
Dipole moment mu (Debye): 1.0795
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1003.8227
Zero-point vibrational energy (Hartree): 0.184839
Internal energy at 0 K (Hartree): -424.237251
Internal energy at 298.15 K (Hartree): -424.229223
Enthalpy at 298.15 K (Hartree): -424.228279
Free energy at 298.15 K (Hartree): -424.269389
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -1993.8552542171
Atomization energy at 298.15 K (kcal/mol): -2007.4816121521
Atomization enthalpy at 298.15 K (kcal/mol): -2019.33651218
Atomization free energy at 298.15 K (kcal/mol): -1851.1402548381