Molecule SMILES: CC12CCOC1CO2
Rotational constants A, B, C (GHz): 3.05028, 2.28842, 1.81373
Dipole moment mu (Debye): 0.9389
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 814.4876
Zero-point vibrational energy (Hartree): 0.154731
Internal energy at 0 K (Hartree): -384.935833
Internal energy at 298.15 K (Hartree): -384.928688
Enthalpy at 298.15 K (Hartree): -384.927744
Free energy at 298.15 K (Hartree): -384.96689
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1708.9034173171
Atomization energy at 298.15 K (kcal/mol): -1720.4175799581
Atomization enthalpy at 298.15 K (kcal/mol): -1730.49411948
Atomization free energy at 298.15 K (kcal/mol): -1588.008160886