Molecule SMILES: CCNc1cnccn1
Rotational constants A, B, C (GHz): 5.04257, 0.9197, 0.78609
Dipole moment mu (Debye): 2.6039
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1448.2776
Zero-point vibrational energy (Hartree): 0.14977
Internal energy at 0 K (Hartree): -398.183832
Internal energy at 298.15 K (Hartree): -398.175374
Enthalpy at 298.15 K (Hartree): -398.17443
Free energy at 298.15 K (Hartree): -398.217769
Heat capacity at 298.15 K (cal/mol K): 30.884
Atomization energy at 0 K (kcal/mol): -1787.87354244
Atomization energy at 298.15 K (kcal/mol): -1798.563785764
Atomization enthalpy at 298.15 K (kcal/mol): -1808.639697777
Atomization free energy at 298.15 K (kcal/mol): -1665.931600997