Molecule SMILES: CN1C2C3CN3C(=O)C12
Rotational constants A, B, C (GHz): 2.26817, 1.99149, 1.56471
Dipole moment mu (Debye): 3.491
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 927.0006
Zero-point vibrational energy (Hartree): 0.13704
Internal energy at 0 K (Hartree): -417.958356
Internal energy at 298.15 K (Hartree): -417.950947
Enthalpy at 298.15 K (Hartree): -417.950003
Free energy at 298.15 K (Hartree): -417.990047
Heat capacity at 298.15 K (cal/mol K): 28.867
Atomization energy at 0 K (kcal/mol): -1658.656261651
Atomization energy at 298.15 K (kcal/mol): -1669.116209172
Atomization enthalpy at 298.15 K (kcal/mol): -1678.59912518
Atomization free energy at 298.15 K (kcal/mol): -1542.042499127