Molecule SMILES: CCn1ncnn1
Rotational constants A, B, C (GHz): 7.31494, 2.07598, 1.80229
Dipole moment mu (Debye): 2.9968
Isotropic polarizability alpha (Bohr^3): 55.02
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 701.3926
Zero-point vibrational energy (Hartree): 0.103868
Internal energy at 0 K (Hartree): -336.808333
Internal energy at 298.15 K (Hartree): -336.802123
Enthalpy at 298.15 K (Hartree): -336.801179
Free energy at 298.15 K (Hartree): -336.839142
Heat capacity at 298.15 K (cal/mol K): 21.349
Atomization energy at 0 K (kcal/mol): -1211.679090915
Atomization energy at 298.15 K (kcal/mol): -1219.335328224
Atomization enthalpy at 298.15 K (kcal/mol): -1226.44751523
Atomization free energy at 298.15 K (kcal/mol): -1125.776873869