Molecule SMILES: c1cnc-2cconc12
Rotational constants A, B, C (GHz): 3.97486, 1.73099, 1.20586
Dipole moment mu (Debye): 1.5559
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1435
Electronic spatial extent r2 (Bohr^2): 924.757
Zero-point vibrational energy (Hartree): 0.092228
Internal energy at 0 K (Hartree): -415.604216
Internal energy at 298.15 K (Hartree): -415.598346
Enthalpy at 298.15 K (Hartree): -415.597402
Free energy at 298.15 K (Hartree): -415.634335
Heat capacity at 298.15 K (cal/mol K): 23.614
Atomization energy at 0 K (kcal/mol): -1437.115464219
Atomization energy at 298.15 K (kcal/mol): -1444.986937115
Atomization enthalpy at 298.15 K (kcal/mol): -1452.097869103
Atomization free energy at 298.15 K (kcal/mol): -1346.257181091