Molecule SMILES: O=C1CCNC2COC12
Rotational constants A, B, C (GHz): 2.3647, 1.83297, 1.17805
Dipole moment mu (Debye): 4.3669
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1047.9439
Zero-point vibrational energy (Hartree): 0.149665
Internal energy at 0 K (Hartree): -439.072812
Internal energy at 298.15 K (Hartree): -439.065149
Enthalpy at 298.15 K (Hartree): -439.064205
Free energy at 298.15 K (Hartree): -439.105599
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1742.406750336
Atomization energy at 298.15 K (kcal/mol): -1753.595863315
Atomization enthalpy at 298.15 K (kcal/mol): -1763.671775328
Atomization free energy at 298.15 K (kcal/mol): -1619.847340037