Molecule SMILES: CN1C2C3NC3C(O)C12
Rotational constants A, B, C (GHz): 2.21937, 1.91473, 1.56754
Dipole moment mu (Debye): 3.0116
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 960.9913
Zero-point vibrational energy (Hartree): 0.160889
Internal energy at 0 K (Hartree): -419.134664
Internal energy at 298.15 K (Hartree): -419.126755
Enthalpy at 298.15 K (Hartree): -419.125811
Free energy at 298.15 K (Hartree): -419.166781
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1768.948498509
Atomization energy at 298.15 K (kcal/mol): -1780.871797018
Atomization enthalpy at 298.15 K (kcal/mol): -1791.540705036
Atomization free energy at 298.15 K (kcal/mol): -1639.231093047