Molecule SMILES: C1CN1CC2COC2
Rotational constants A, B, C (GHz): 6.16115, 1.02403, 0.99378
Dipole moment mu (Debye): 2.6501
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1221.089
Zero-point vibrational energy (Hartree): 0.165978
Internal energy at 0 K (Hartree): -365.001037
Internal energy at 298.15 K (Hartree): -364.993039
Enthalpy at 298.15 K (Hartree): -364.992094
Free energy at 298.15 K (Hartree): -365.034668
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1737.5485756581
Atomization energy at 298.15 K (kcal/mol): -1749.416025866
Atomization enthalpy at 298.15 K (kcal/mol): -1760.084933884
Atomization free energy at 298.15 K (kcal/mol): -1611.53096326