Molecule SMILES: C1OC23C4CC(C12)C3O4
Rotational constants A, B, C (GHz): 3.33628, 1.83127, 1.64337
Dipole moment mu (Debye): 2.3749
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 863.4757
Zero-point vibrational energy (Hartree): 0.137219
Internal energy at 0 K (Hartree): -421.684012
Internal energy at 298.15 K (Hartree): -421.677867
Enthalpy at 298.15 K (Hartree): -421.676923
Free energy at 298.15 K (Hartree): -421.714137
Heat capacity at 298.15 K (cal/mol K): 26.359
Atomization energy at 0 K (kcal/mol): -1647.3780423941
Atomization energy at 298.15 K (kcal/mol): -1658.6317888001
Atomization enthalpy at 298.15 K (kcal/mol): -1668.114704808
Atomization free energy at 298.15 K (kcal/mol): -1530.141790942