Molecule SMILES: CC12OC3=NCC1(O)C23
Rotational constants A, B, C (GHz): 2.47859, 2.17579, 1.35962
Dipole moment mu (Debye): 4.0212
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 927.9167
Zero-point vibrational energy (Hartree): 0.121194
Internal energy at 0 K (Hartree): -437.747177
Internal energy at 298.15 K (Hartree): -437.739231
Enthalpy at 298.15 K (Hartree): -437.738286
Free energy at 298.15 K (Hartree): -437.778966
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1538.4104770351
Atomization energy at 298.15 K (kcal/mol): -1547.644899479
Atomization enthalpy at 298.15 K (kcal/mol): -1556.534191973
Atomization free energy at 298.15 K (kcal/mol): -1428.595774526