Molecule SMILES: OCCOC1CN2CC12
Rotational constants A, B, C (GHz): 3.82494, 0.86546, 0.81437
Dipole moment mu (Debye): 1.4893
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1469.6029
Zero-point vibrational energy (Hartree): 0.170832
Internal energy at 0 K (Hartree): -440.217296
Internal energy at 298.15 K (Hartree): -440.208373
Enthalpy at 298.15 K (Hartree): -440.207429
Free energy at 298.15 K (Hartree): -440.252132
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1832.729140778
Atomization energy at 298.15 K (kcal/mol): -1844.904697905
Atomization enthalpy at 298.15 K (kcal/mol): -1856.166601928
Atomization free energy at 298.15 K (kcal/mol): -1698.084534648