Molecule SMILES: CC1C2C3CN3C(=O)N12
Rotational constants A, B, C (GHz): 2.31675, 1.97727, 1.59004
Dipole moment mu (Debye): 4.8101
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 922.6097
Zero-point vibrational energy (Hartree): 0.13738
Internal energy at 0 K (Hartree): -417.975742
Internal energy at 298.15 K (Hartree): -417.968301
Enthalpy at 298.15 K (Hartree): -417.967357
Free energy at 298.15 K (Hartree): -418.007678
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1669.5661331251
Atomization energy at 298.15 K (kcal/mol): -1680.0060003581
Atomization enthalpy at 298.15 K (kcal/mol): -1689.488916366
Atomization free energy at 298.15 K (kcal/mol): -1553.106110306