Molecule SMILES: CC12CC1C(O)CO2
Rotational constants A, B, C (GHz): 4.05127, 1.72606, 1.44389
Dipole moment mu (Debye): 1.177
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 911.7136
Zero-point vibrational energy (Hartree): 0.153592
Internal energy at 0 K (Hartree): -384.927576
Internal energy at 298.15 K (Hartree): -384.919812
Enthalpy at 298.15 K (Hartree): -384.918868
Free energy at 298.15 K (Hartree): -384.95921
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1703.722075504
Atomization energy at 298.15 K (kcal/mol): -1714.847810074
Atomization enthalpy at 298.15 K (kcal/mol): -1724.924349596
Atomization free energy at 298.15 K (kcal/mol): -1583.188891766