Molecule SMILES: C1C2CC3OC1C2O3
Rotational constants A, B, C (GHz): 3.45006, 2.79517, 2.53983
Dipole moment mu (Debye): 1.7581
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 654.7954
Zero-point vibrational energy (Hartree): 0.134558
Internal energy at 0 K (Hartree): -383.740208
Internal energy at 298.15 K (Hartree): -383.73509
Enthalpy at 298.15 K (Hartree): -383.734146
Free energy at 298.15 K (Hartree): -383.769101
Heat capacity at 298.15 K (cal/mol K): 22.137
Atomization energy at 0 K (kcal/mol): -1586.4895891061
Atomization energy at 298.15 K (kcal/mol): -1597.4986070021
Atomization enthalpy at 298.15 K (kcal/mol): -1606.389154514
Atomization free energy at 298.15 K (kcal/mol): -1477.607364971