Molecule SMILES: c1cnccn1
Rotational constants A, B, C (GHz): 6.4337, 5.94958, 3.09109
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 49.2
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 408.933
Zero-point vibrational energy (Hartree): 0.07674
Internal energy at 0 K (Hartree): -264.255612
Internal energy at 298.15 K (Hartree): -264.251446
Enthalpy at 298.15 K (Hartree): -264.250502
Free energy at 298.15 K (Hartree): -264.282954
Heat capacity at 298.15 K (cal/mol K): 15.146
Atomization energy at 0 K (kcal/mol): -1066.58332239
Atomization energy at 298.15 K (kcal/mol): -1072.857157372
Atomization enthalpy at 298.15 K (kcal/mol): -1078.190983872
Atomization free energy at 298.15 K (kcal/mol): -1001.619825656