Molecule SMILES: CCC12CC1(O)C(=O)O2
Rotational constants A, B, C (GHz): 2.71228, 1.31512, 1.05844
Dipole moment mu (Debye): 4.1378
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1174.7799
Zero-point vibrational energy (Hartree): 0.133822
Internal energy at 0 K (Hartree): -458.960937
Internal energy at 298.15 K (Hartree): -458.952071
Enthalpy at 298.15 K (Hartree): -458.951127
Free energy at 298.15 K (Hartree): -458.994627
Heat capacity at 298.15 K (cal/mol K): 32.673
Atomization energy at 0 K (kcal/mol): -1684.4751194561
Atomization energy at 298.15 K (kcal/mol): -1694.020786364
Atomization enthalpy at 298.15 K (kcal/mol): -1703.5037023721
Atomization free energy at 298.15 K (kcal/mol): -1569.219913917