Molecule SMILES: CC1C2C3NC(=O)C3N12
Rotational constants A, B, C (GHz): 2.61593, 1.81691, 1.45832
Dipole moment mu (Debye): 3.8351
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 943.0017
Zero-point vibrational energy (Hartree): 0.136761
Internal energy at 0 K (Hartree): -417.95357
Internal energy at 298.15 K (Hartree): -417.945941
Enthalpy at 298.15 K (Hartree): -417.944997
Free energy at 298.15 K (Hartree): -417.98565
Heat capacity at 298.15 K (cal/mol K): 29.498
Atomization energy at 0 K (kcal/mol): -1655.6530035771
Atomization energy at 298.15 K (kcal/mol): -1665.9748991181
Atomization enthalpy at 298.15 K (kcal/mol): -1675.4578151261
Atomization free energy at 298.15 K (kcal/mol): -1539.2833420541