Molecule SMILES: C1C2OC3CCN1C23
Rotational constants A, B, C (GHz): 3.3469, 2.87908, 2.05136
Dipole moment mu (Debye): 0.6876
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 712.9766
Zero-point vibrational energy (Hartree): 0.145582
Internal energy at 0 K (Hartree): -363.821571
Internal energy at 298.15 K (Hartree): -363.81577
Enthalpy at 298.15 K (Hartree): -363.814826
Free energy at 298.15 K (Hartree): -363.851428
Heat capacity at 298.15 K (cal/mol K): 23.689
Atomization energy at 0 K (kcal/mol): -1625.2746653781
Atomization energy at 298.15 K (kcal/mol): -1636.743647371
Atomization enthalpy at 298.15 K (kcal/mol): -1646.227190888
Atomization free energy at 298.15 K (kcal/mol): -1510.259795786