Molecule SMILES: Cc1c(c(ncn1)C)F
Rotational constants A, B, C (GHz): 2.39723, 1.79844, 1.04074
Dipole moment mu (Debye): 1.507
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1102.3342
Zero-point vibrational energy (Hartree): 0.123406
Internal energy at 0 K (Hartree): -442.103353
Internal energy at 298.15 K (Hartree): -442.094742
Enthalpy at 298.15 K (Hartree): -442.093798
Free energy at 298.15 K (Hartree): -442.138049
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1653.0833542221
Atomization energy at 298.15 K (kcal/mol): -1661.900483181
Atomization enthalpy at 298.15 K (kcal/mol): -1670.790403184
Atomization free energy at 298.15 K (kcal/mol): -1545.12796088