Molecule SMILES: Cn1cc(nn1)N=CN
Rotational constants A, B, C (GHz): 7.43822, 0.81145, 0.73525
Dipole moment mu (Debye): 2.3708
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1498.3104
Zero-point vibrational energy (Hartree): 0.125402
Internal energy at 0 K (Hartree): -430.25676
Internal energy at 298.15 K (Hartree): -430.247981
Enthalpy at 298.15 K (Hartree): -430.247037
Free energy at 298.15 K (Hartree): -430.290932
Heat capacity at 298.15 K (cal/mol K): 30.973
Atomization energy at 0 K (kcal/mol): -1536.428176104
Atomization energy at 298.15 K (kcal/mol): -1545.138628533
Atomization enthalpy at 298.15 K (kcal/mol): -1554.028548536
Atomization free energy at 298.15 K (kcal/mol): -1427.38844721