Molecule SMILES: O=CC1OC2CNC12
Rotational constants A, B, C (GHz): 4.27194, 1.70391, 1.45384
Dipole moment mu (Debye): 3.8775
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 860.523
Zero-point vibrational energy (Hartree): 0.118733
Internal energy at 0 K (Hartree): -399.746101
Internal energy at 298.15 K (Hartree): -399.739131
Enthalpy at 298.15 K (Hartree): -399.738187
Free energy at 298.15 K (Hartree): -399.777843
Heat capacity at 298.15 K (cal/mol K): 25.49
Atomization energy at 0 K (kcal/mol): -1441.5833282991
Atomization energy at 298.15 K (kcal/mol): -1450.541019274
Atomization enthalpy at 298.15 K (kcal/mol): -1458.838570781
Atomization free energy at 298.15 K (kcal/mol): -1340.866251272