Molecule SMILES: CN=c1ncn(nn1)C
Rotational constants A, B, C (GHz): 4.69112, 1.11723, 0.93398
Dipole moment mu (Debye): 4.6898
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1247.83
Zero-point vibrational energy (Hartree): 0.123642
Internal energy at 0 K (Hartree): -430.209219
Internal energy at 298.15 K (Hartree): -430.200474
Enthalpy at 298.15 K (Hartree): -430.19953
Free energy at 298.15 K (Hartree): -430.243636
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1506.595770735
Atomization energy at 298.15 K (kcal/mol): -1515.32755847
Atomization enthalpy at 298.15 K (kcal/mol): -1524.217478473
Atomization free energy at 298.15 K (kcal/mol): -1397.709781546