Molecule SMILES: CC12CC(O1)C(O)C2
Rotational constants A, B, C (GHz): 3.89077, 1.82412, 1.6639
Dipole moment mu (Debye): 2.2269
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 855.4821
Zero-point vibrational energy (Hartree): 0.154593
Internal energy at 0 K (Hartree): -384.928271
Internal energy at 298.15 K (Hartree): -384.921172
Enthalpy at 298.15 K (Hartree): -384.920228
Free energy at 298.15 K (Hartree): -384.959089
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1704.1581942591
Atomization energy at 298.15 K (kcal/mol): -1715.7012223141
Atomization enthalpy at 298.15 K (kcal/mol): -1725.777761836
Atomization free energy at 298.15 K (kcal/mol): -1583.1129631771