Molecule SMILES: Cc1ccnc(c1O)F
Rotational constants A, B, C (GHz): 2.39386, 1.79467, 1.03221
Dipole moment mu (Debye): 2.187
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1075.5216
Zero-point vibrational energy (Hartree): 0.112799
Internal energy at 0 K (Hartree): -461.984584
Internal energy at 298.15 K (Hartree): -461.976802
Enthalpy at 298.15 K (Hartree): -461.975858
Free energy at 298.15 K (Hartree): -462.016926
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1590.825676296
Atomization energy at 298.15 K (kcal/mol): -1599.2744574721
Atomization enthalpy at 298.15 K (kcal/mol): -1607.5713814701
Atomization free energy at 298.15 K (kcal/mol): -1488.1306909011