Molecule SMILES: CC12COCC11CC2O1
Rotational constants A, B, C (GHz): 2.51416, 1.95952, 1.56281
Dipole moment mu (Debye): 2.4933
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 937.9996
Zero-point vibrational energy (Hartree): 0.159733
Internal energy at 0 K (Hartree): -422.938129
Internal energy at 298.15 K (Hartree): -422.930657
Enthalpy at 298.15 K (Hartree): -422.929713
Free energy at 298.15 K (Hartree): -422.969654
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1806.4961270331
Atomization energy at 298.15 K (kcal/mol): -1818.694274484
Atomization enthalpy at 298.15 K (kcal/mol): -1829.363182502
Atomization free energy at 298.15 K (kcal/mol): -1676.767426409