Molecule SMILES: CC1C2CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.32401, 1.73802, 1.62722
Dipole moment mu (Debye): 4.5408
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 842.7862
Zero-point vibrational energy (Hartree): 0.13209
Internal energy at 0 K (Hartree): -383.758402
Internal energy at 298.15 K (Hartree): -383.751873
Enthalpy at 298.15 K (Hartree): -383.750929
Free energy at 298.15 K (Hartree): -383.788896
Heat capacity at 298.15 K (cal/mol K): 25.666
Atomization energy at 0 K (kcal/mol): -1597.9064878521
Atomization energy at 298.15 K (kcal/mol): -1608.0300905491
Atomization enthalpy at 298.15 K (kcal/mol): -1616.920638061
Atomization free energy at 298.15 K (kcal/mol): -1490.0289056261