Molecule SMILES: CCNc1cn[nH]c1C
Rotational constants A, B, C (GHz): 3.14548, 1.01215, 0.77792
Dipole moment mu (Debye): 2.696
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1489.0036
Zero-point vibrational energy (Hartree): 0.172022
Internal energy at 0 K (Hartree): -399.348905
Internal energy at 298.15 K (Hartree): -399.339267
Enthalpy at 298.15 K (Hartree): -399.338323
Free energy at 298.15 K (Hartree): -399.384074
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1891.115715683
Atomization energy at 298.15 K (kcal/mol): -1902.8426038751
Atomization enthalpy at 298.15 K (kcal/mol): -1914.104507898
Atomization free energy at 298.15 K (kcal/mol): -1756.575903556