Molecule SMILES: Cc1cnc(oc1=O)F
Rotational constants A, B, C (GHz): 3.27756, 1.39858, 0.98622
Dipole moment mu (Debye): 2.5107
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1088.1183
Zero-point vibrational energy (Hartree): 0.088537
Internal energy at 0 K (Hartree): -497.920106
Internal energy at 298.15 K (Hartree): -497.912627
Enthalpy at 298.15 K (Hartree): -497.911683
Free energy at 298.15 K (Hartree): -497.95238
Heat capacity at 298.15 K (cal/mol K): 27.108
Atomization energy at 0 K (kcal/mol): -1414.031918145
Atomization energy at 298.15 K (kcal/mol): -1420.893101551
Atomization enthalpy at 298.15 K (kcal/mol): -1428.0040335391
Atomization free energy at 298.15 K (kcal/mol): -1324.409200238