Molecule SMILES: CN1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.28717, 2.58308, 2.19048
Dipole moment mu (Debye): 0.8497
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 721.9413
Zero-point vibrational energy (Hartree): 0.144016
Internal energy at 0 K (Hartree): -363.804419
Internal energy at 298.15 K (Hartree): -363.798159
Enthalpy at 298.15 K (Hartree): -363.797215
Free energy at 298.15 K (Hartree): -363.834391
Heat capacity at 298.15 K (cal/mol K): 25.413
Atomization energy at 0 K (kcal/mol): -1614.51163101
Atomization energy at 298.15 K (kcal/mol): -1625.692586372
Atomization enthalpy at 298.15 K (kcal/mol): -1635.176129889
Atomization free energy at 298.15 K (kcal/mol): -1499.568924953