Molecule SMILES: CC1C2CC3OC1C2O3
Rotational constants A, B, C (GHz): 3.11178, 1.72156, 1.69008
Dipole moment mu (Debye): 1.7795
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 912.4725
Zero-point vibrational energy (Hartree): 0.162625
Internal energy at 0 K (Hartree): -423.030926
Internal energy at 298.15 K (Hartree): -423.024338
Enthalpy at 298.15 K (Hartree): -423.023394
Free energy at 298.15 K (Hartree): -423.06158
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1864.7270797061
Atomization energy at 298.15 K (kcal/mol): -1877.4799451131
Atomization enthalpy at 298.15 K (kcal/mol): -1888.148853131
Atomization free energy at 298.15 K (kcal/mol): -1734.4518187431