Molecule SMILES: Cc1c(cc(cn1)N)F
Rotational constants A, B, C (GHz): 3.09517, 1.33744, 0.94011
Dipole moment mu (Debye): 2.9195
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1187.2351
Zero-point vibrational energy (Hartree): 0.124496
Internal energy at 0 K (Hartree): -442.099103
Internal energy at 298.15 K (Hartree): -442.09087
Enthalpy at 298.15 K (Hartree): -442.089926
Free energy at 298.15 K (Hartree): -442.131908
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1650.416440972
Atomization energy at 298.15 K (kcal/mol): -1659.470768333
Atomization enthalpy at 298.15 K (kcal/mol): -1668.360688336
Atomization free energy at 298.15 K (kcal/mol): -1541.274428111