Molecule SMILES: C1OC23C1CC21CC3O1
Rotational constants A, B, C (GHz): 3.30629, 1.87397, 1.54743
Dipole moment mu (Debye): 1.3192
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 885.1654
Zero-point vibrational energy (Hartree): 0.136178
Internal energy at 0 K (Hartree): -421.67145
Internal energy at 298.15 K (Hartree): -421.664945
Enthalpy at 298.15 K (Hartree): -421.664001
Free energy at 298.15 K (Hartree): -421.701962
Heat capacity at 298.15 K (cal/mol K): 27.177
Atomization energy at 0 K (kcal/mol): -1639.4952743361
Atomization energy at 298.15 K (kcal/mol): -1650.5231175021
Atomization enthalpy at 298.15 K (kcal/mol): -1660.00603351
Atomization free energy at 298.15 K (kcal/mol): -1522.5018688671