Molecule SMILES: CCNc1nc(no1)N
Rotational constants A, B, C (GHz): 6.53478, 0.81116, 0.733
Dipole moment mu (Debye): 3.0201
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1534.6921
Zero-point vibrational energy (Hartree): 0.137166
Internal energy at 0 K (Hartree): -451.340883
Internal energy at 298.15 K (Hartree): -451.331947
Enthalpy at 298.15 K (Hartree): -451.331003
Free energy at 298.15 K (Hartree): -451.375153
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1601.144434292
Atomization energy at 298.15 K (kcal/mol): -1610.644920552
Atomization enthalpy at 298.15 K (kcal/mol): -1620.12783656
Atomization free energy at 298.15 K (kcal/mol): -1485.532803641