Molecule SMILES: O=C1CC23OCC2NC13
Rotational constants A, B, C (GHz): 3.79775, 1.45607, 1.20064
Dipole moment mu (Debye): 3.0366
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1003.5021
Zero-point vibrational energy (Hartree): 0.124351
Internal energy at 0 K (Hartree): -437.822492
Internal energy at 298.15 K (Hartree): -437.815385
Enthalpy at 298.15 K (Hartree): -437.814441
Free energy at 298.15 K (Hartree): -437.854063
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1585.6713173701
Atomization energy at 298.15 K (kcal/mol): -1595.432219865
Atomization enthalpy at 298.15 K (kcal/mol): -1604.322139868
Atomization free energy at 298.15 K (kcal/mol): -1475.719817899