Molecule SMILES: Cc1ccnc(n1)C
Rotational constants A, B, C (GHz): 3.73477, 1.91344, 1.28526
Dipole moment mu (Debye): 1.7927
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 945.1175
Zero-point vibrational energy (Hartree): 0.131181
Internal energy at 0 K (Hartree): -342.859275
Internal energy at 298.15 K (Hartree): -342.851466
Enthalpy at 298.15 K (Hartree): -342.850521
Free energy at 298.15 K (Hartree): -342.892758
Heat capacity at 298.15 K (cal/mol K): 27.465
Atomization energy at 0 K (kcal/mol): -1637.005946133
Atomization energy at 298.15 K (kcal/mol): -1646.3263373101
Atomization enthalpy at 298.15 K (kcal/mol): -1655.216257313
Atomization free energy at 298.15 K (kcal/mol): -1530.899821814