Molecule SMILES: Cc1c(cncc1F)N
Rotational constants A, B, C (GHz): 2.28706, 1.79904, 1.01427
Dipole moment mu (Debye): 3.5837
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1099.9238
Zero-point vibrational energy (Hartree): 0.125078
Internal energy at 0 K (Hartree): -442.097049
Internal energy at 298.15 K (Hartree): -442.089042
Enthalpy at 298.15 K (Hartree): -442.088098
Free energy at 298.15 K (Hartree): -442.129283
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1649.1275374861
Atomization energy at 298.15 K (kcal/mol): -1658.3236818811
Atomization enthalpy at 298.15 K (kcal/mol): -1667.213601884
Atomization free energy at 298.15 K (kcal/mol): -1539.627216986