Molecule SMILES: CCN1C2C3NC2C13C
Rotational constants A, B, C (GHz): 3.09639, 1.34, 1.09991
Dipole moment mu (Debye): 1.0893
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1193.1402
Zero-point vibrational energy (Hartree): 0.182013
Internal energy at 0 K (Hartree): -383.158353
Internal energy at 298.15 K (Hartree): -383.149763
Enthalpy at 298.15 K (Hartree): -383.148819
Free energy at 298.15 K (Hartree): -383.191358
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -1920.146792059
Atomization energy at 298.15 K (kcal/mol): -1933.4204899361
Atomization enthalpy at 298.15 K (kcal/mol): -1945.275389964
Atomization free energy at 298.15 K (kcal/mol): -1777.871676489