Molecule SMILES: c1cnc-2nconc12
Rotational constants A, B, C (GHz): 4.01634, 1.7929, 1.23956
Dipole moment mu (Debye): 1.4603
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.1025
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 890.66
Zero-point vibrational energy (Hartree): 0.080353
Internal energy at 0 K (Hartree): -431.655845
Internal energy at 298.15 K (Hartree): -431.650082
Enthalpy at 298.15 K (Hartree): -431.649138
Free energy at 298.15 K (Hartree): -431.685926
Heat capacity at 298.15 K (cal/mol K): 22.703
Atomization energy at 0 K (kcal/mol): -1320.908955036
Atomization energy at 298.15 K (kcal/mol): -1327.958391142
Atomization enthalpy at 298.15 K (kcal/mol): -1334.476327125
Atomization free energy at 298.15 K (kcal/mol): -1236.404200533