Molecule SMILES: O=CC12NCC3C1OC23
Rotational constants A, B, C (GHz): 2.89437, 1.7793, 1.2644
Dipole moment mu (Debye): 3.0035
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 963.6619
Zero-point vibrational energy (Hartree): 0.125007
Internal energy at 0 K (Hartree): -437.814909
Internal energy at 298.15 K (Hartree): -437.808005
Enthalpy at 298.15 K (Hartree): -437.807061
Free energy at 298.15 K (Hartree): -437.846236
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1580.912916623
Atomization energy at 298.15 K (kcal/mol): -1590.801203445
Atomization enthalpy at 298.15 K (kcal/mol): -1599.691123448
Atomization free energy at 298.15 K (kcal/mol): -1470.808304956