Molecule SMILES: CC12CC(O1)C(O)C2O
Rotational constants A, B, C (GHz): 2.63375, 1.7474, 1.31648
Dipole moment mu (Debye): 2.4865
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1009.4524
Zero-point vibrational energy (Hartree): 0.159617
Internal energy at 0 K (Hartree): -460.1456
Internal energy at 298.15 K (Hartree): -460.137546
Enthalpy at 298.15 K (Hartree): -460.136602
Free energy at 298.15 K (Hartree): -460.177635
Heat capacity at 298.15 K (cal/mol K): 32.394
Atomization energy at 0 K (kcal/mol): -1800.0101940091
Atomization energy at 298.15 K (kcal/mol): -1811.842503713
Atomization enthalpy at 298.15 K (kcal/mol): -1822.511411731
Atomization free energy at 298.15 K (kcal/mol): -1670.345499303