Molecule SMILES: C1OC23C4CC12CC3O4
Rotational constants A, B, C (GHz): 3.01839, 1.94709, 1.81609
Dipole moment mu (Debye): 1.8362
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 838.7145
Zero-point vibrational energy (Hartree): 0.137271
Internal energy at 0 K (Hartree): -421.712214
Internal energy at 298.15 K (Hartree): -421.705943
Enthalpy at 298.15 K (Hartree): -421.704998
Free energy at 298.15 K (Hartree): -421.742415
Heat capacity at 298.15 K (cal/mol K): 26.444
Atomization energy at 0 K (kcal/mol): -1665.0750512121
Atomization energy at 298.15 K (kcal/mol): -1676.249731484
Atomization enthalpy at 298.15 K (kcal/mol): -1685.732019983
Atomization free energy at 298.15 K (kcal/mol): -1547.886490444