Molecule SMILES: CCNc1nc(no1)C
Rotational constants A, B, C (GHz): 6.47026, 0.80259, 0.72766
Dipole moment mu (Debye): 3.1185
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1582.21
Zero-point vibrational energy (Hartree): 0.147619
Internal energy at 0 K (Hartree): -435.288931
Internal energy at 298.15 K (Hartree): -435.279672
Enthalpy at 298.15 K (Hartree): -435.278728
Free energy at 298.15 K (Hartree): -435.323795
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -1717.148258068
Atomization energy at 298.15 K (kcal/mol): -1727.335239174
Atomization enthalpy at 298.15 K (kcal/mol): -1737.411151187
Atomization free energy at 298.15 K (kcal/mol): -1595.531993796