Molecule SMILES: CN1C2C3NC3C12CO
Rotational constants A, B, C (GHz): 2.5402, 1.46085, 1.2401
Dipole moment mu (Debye): 1.9184
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1097.5705
Zero-point vibrational energy (Hartree): 0.158199
Internal energy at 0 K (Hartree): -419.081568
Internal energy at 298.15 K (Hartree): -419.072835
Enthalpy at 298.15 K (Hartree): -419.071891
Free energy at 298.15 K (Hartree): -419.11507
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -1735.630280645
Atomization energy at 298.15 K (kcal/mol): -1747.036511738
Atomization enthalpy at 298.15 K (kcal/mol): -1757.705419756
Atomization free energy at 298.15 K (kcal/mol): -1606.781975148