Molecule SMILES: O=C1CCOC2CNC12
Rotational constants A, B, C (GHz): 2.45964, 1.78616, 1.19324
Dipole moment mu (Debye): 1.9946
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1040.8684
Zero-point vibrational energy (Hartree): 0.149818
Internal energy at 0 K (Hartree): -439.076169
Internal energy at 298.15 K (Hartree): -439.068662
Enthalpy at 298.15 K (Hartree): -439.067718
Free energy at 298.15 K (Hartree): -439.10843
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1744.5132980491
Atomization energy at 298.15 K (kcal/mol): -1755.800302432
Atomization enthalpy at 298.15 K (kcal/mol): -1765.876214445
Atomization free energy at 298.15 K (kcal/mol): -1621.623818016