Molecule SMILES: Cc1cnc(c(n1)C)F
Rotational constants A, B, C (GHz): 3.07248, 1.38548, 0.96628
Dipole moment mu (Debye): 1.6048
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1172.5921
Zero-point vibrational energy (Hartree): 0.123451
Internal energy at 0 K (Hartree): -442.104238
Internal energy at 298.15 K (Hartree): -442.095872
Enthalpy at 298.15 K (Hartree): -442.094928
Free energy at 298.15 K (Hartree): -442.137682
Heat capacity at 298.15 K (cal/mol K): 30.195
Atomization energy at 0 K (kcal/mol): -1653.638699687
Atomization energy at 298.15 K (kcal/mol): -1662.609568351
Atomization enthalpy at 298.15 K (kcal/mol): -1671.499488354
Atomization free energy at 298.15 K (kcal/mol): -1544.897665077