Molecule SMILES: O=C1CC2(CC3NC23)O1
Rotational constants A, B, C (GHz): 4.91679, 1.11775, 1.0693
Dipole moment mu (Debye): 4.1783
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1120.0513
Zero-point vibrational energy (Hartree): 0.124829
Internal energy at 0 K (Hartree): -437.86346
Internal energy at 298.15 K (Hartree): -437.856302
Enthalpy at 298.15 K (Hartree): -437.855358
Free energy at 298.15 K (Hartree): -437.895282
Heat capacity at 298.15 K (cal/mol K): 27.949
Atomization energy at 0 K (kcal/mol): -1611.379106082
Atomization energy at 298.15 K (kcal/mol): -1621.1080056181
Atomization enthalpy at 298.15 K (kcal/mol): -1629.997925621
Atomization free energy at 298.15 K (kcal/mol): -1501.58511137