Molecule SMILES: O=C1CNC2C3OC1C23
Rotational constants A, B, C (GHz): 2.87569, 1.86157, 1.45311
Dipole moment mu (Debye): 2.9928
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 903.9006
Zero-point vibrational energy (Hartree): 0.126495
Internal energy at 0 K (Hartree): -437.839933
Internal energy at 298.15 K (Hartree): -437.833185
Enthalpy at 298.15 K (Hartree): -437.832241
Free energy at 298.15 K (Hartree): -437.871146
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1596.615701839
Atomization energy at 298.15 K (kcal/mol): -1606.6018800651
Atomization enthalpy at 298.15 K (kcal/mol): -1615.491800068
Atomization free energy at 298.15 K (kcal/mol): -1486.439554146