Molecule SMILES: C1CNC(=O)COC1
Rotational constants A, B, C (GHz): 3.33, 1.91355, 1.31585
Dipole moment mu (Debye): 4.3726
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 921.5038
Zero-point vibrational energy (Hartree): 0.144663
Internal energy at 0 K (Hartree): -401.02954
Internal energy at 298.15 K (Hartree): -401.022274
Enthalpy at 298.15 K (Hartree): -401.02133
Free energy at 298.15 K (Hartree): -401.061198
Heat capacity at 298.15 K (cal/mol K): 27.506
Atomization energy at 0 K (kcal/mol): -1619.1012318361
Atomization energy at 298.15 K (kcal/mol): -1629.650285635
Atomization enthalpy at 298.15 K (kcal/mol): -1639.133829152
Atomization free energy at 298.15 K (kcal/mol): -1504.960482281