Molecule SMILES: CCNc1ccnn1C
Rotational constants A, B, C (GHz): 3.33983, 1.03975, 0.80602
Dipole moment mu (Debye): 3.554
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1444.8057
Zero-point vibrational energy (Hartree): 0.172049
Internal energy at 0 K (Hartree): -399.347506
Internal energy at 298.15 K (Hartree): -399.338
Enthalpy at 298.15 K (Hartree): -399.337056
Free energy at 298.15 K (Hartree): -399.382526
Heat capacity at 298.15 K (cal/mol K): 34.093
Atomization energy at 0 K (kcal/mol): -1890.237830592
Atomization energy at 298.15 K (kcal/mol): -1902.0475499721
Atomization enthalpy at 298.15 K (kcal/mol): -1913.309453995
Atomization free energy at 298.15 K (kcal/mol): -1755.604519624