Molecule SMILES: O=CC12OCC3C1CC23
Rotational constants A, B, C (GHz): 3.04334, 1.78728, 1.31261
Dipole moment mu (Debye): 2.8497
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 958.303
Zero-point vibrational energy (Hartree): 0.136648
Internal energy at 0 K (Hartree): -421.786167
Internal energy at 298.15 K (Hartree): -421.779095
Enthalpy at 298.15 K (Hartree): -421.778151
Free energy at 298.15 K (Hartree): -421.818203
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1711.481224289
Atomization energy at 298.15 K (kcal/mol): -1722.153269852
Atomization enthalpy at 298.15 K (kcal/mol): -1731.63618586
Atomization free energy at 298.15 K (kcal/mol): -1595.444142536