Molecule SMILES: CN1C2C3NC3C(=O)C12
Rotational constants A, B, C (GHz): 2.33208, 1.87742, 1.4676
Dipole moment mu (Debye): 3.5325
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 955.9663
Zero-point vibrational energy (Hartree): 0.136714
Internal energy at 0 K (Hartree): -417.951401
Internal energy at 298.15 K (Hartree): -417.943785
Enthalpy at 298.15 K (Hartree): -417.942841
Free energy at 298.15 K (Hartree): -417.983531
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1654.291936556
Atomization energy at 298.15 K (kcal/mol): -1664.621989714
Atomization enthalpy at 298.15 K (kcal/mol): -1674.104905722
Atomization free energy at 298.15 K (kcal/mol): -1537.953650483