Molecule SMILES: O=CC12CC(C1)CO2
Rotational constants A, B, C (GHz): 4.46312, 1.76016, 1.57848
Dipole moment mu (Debye): 2.7697
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 834.2841
Zero-point vibrational energy (Hartree): 0.130853
Internal energy at 0 K (Hartree): -383.723419
Internal energy at 298.15 K (Hartree): -383.71657
Enthalpy at 298.15 K (Hartree): -383.715626
Free energy at 298.15 K (Hartree): -383.756993
Heat capacity at 298.15 K (cal/mol K): 25.686
Atomization energy at 0 K (kcal/mol): -1575.954340505
Atomization energy at 298.15 K (kcal/mol): -1585.8771403221
Atomization enthalpy at 298.15 K (kcal/mol): -1594.767687834
Atomization free energy at 298.15 K (kcal/mol): -1470.009485999