Molecule SMILES: O=C1OCC2CNC1C2
Rotational constants A, B, C (GHz): 2.66346, 1.79612, 1.448
Dipole moment mu (Debye): 4.089
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 951.271
Zero-point vibrational energy (Hartree): 0.151804
Internal energy at 0 K (Hartree): -439.12497
Internal energy at 298.15 K (Hartree): -439.11787
Enthalpy at 298.15 K (Hartree): -439.116926
Free energy at 298.15 K (Hartree): -439.156623
Heat capacity at 298.15 K (cal/mol K): 27.923
Atomization energy at 0 K (kcal/mol): -1775.1363647581
Atomization energy at 298.15 K (kcal/mol): -1786.678765304
Atomization enthalpy at 298.15 K (kcal/mol): -1796.754677317
Atomization free energy at 298.15 K (kcal/mol): -1651.865359253