Molecule SMILES: O=C1CC23CC12OCC3
Rotational constants A, B, C (GHz): 2.70469, 1.75999, 1.52244
Dipole moment mu (Debye): 3.9881
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 933.3151
Zero-point vibrational energy (Hartree): 0.136871
Internal energy at 0 K (Hartree): -421.799326
Internal energy at 298.15 K (Hartree): -421.792197
Enthalpy at 298.15 K (Hartree): -421.791253
Free energy at 298.15 K (Hartree): -421.830924
Heat capacity at 298.15 K (cal/mol K): 28.341
Atomization energy at 0 K (kcal/mol): -1719.7386152201
Atomization energy at 298.15 K (kcal/mol): -1730.37489277
Atomization enthalpy at 298.15 K (kcal/mol): -1739.857808778
Atomization free energy at 298.15 K (kcal/mol): -1603.4266845251