Molecule SMILES: CC12CC(O)(C1)C(O)C2
Rotational constants A, B, C (GHz): 2.68273, 1.50476, 1.19561
Dipole moment mu (Debye): 2.2224
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1115.3508
Zero-point vibrational energy (Hartree): 0.182561
Internal energy at 0 K (Hartree): -424.224776
Internal energy at 298.15 K (Hartree): -424.216106
Enthalpy at 298.15 K (Hartree): -424.215161
Free energy at 298.15 K (Hartree): -424.257139
Heat capacity at 298.15 K (cal/mol K): 35.247
Atomization energy at 0 K (kcal/mol): -1986.0270794421
Atomization energy at 298.15 K (kcal/mol): -1999.2505765991
Atomization enthalpy at 298.15 K (kcal/mol): -2011.1048491181
Atomization free energy at 298.15 K (kcal/mol): -1843.453269588