Molecule SMILES: O=C1C2NCC3OC2C13
Rotational constants A, B, C (GHz): 2.96881, 1.84397, 1.62672
Dipole moment mu (Debye): 2.3472
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 863.0405
Zero-point vibrational energy (Hartree): 0.127212
Internal energy at 0 K (Hartree): -437.849038
Internal energy at 298.15 K (Hartree): -437.842751
Enthalpy at 298.15 K (Hartree): -437.841806
Free energy at 298.15 K (Hartree): -437.879567
Heat capacity at 298.15 K (cal/mol K): 25.866
Atomization energy at 0 K (kcal/mol): -1602.3291712841
Atomization energy at 298.15 K (kcal/mol): -1612.604631159
Atomization enthalpy at 298.15 K (kcal/mol): -1621.493923653
Atomization free energy at 298.15 K (kcal/mol): -1491.723807435