Molecule SMILES: Cc1cnc(=O)oc1F
Rotational constants A, B, C (GHz): 3.11553, 1.43708, 0.98949
Dipole moment mu (Debye): 5.1567
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1089.9751
Zero-point vibrational energy (Hartree): 0.087394
Internal energy at 0 K (Hartree): -497.909473
Internal energy at 298.15 K (Hartree): -497.90148
Enthalpy at 298.15 K (Hartree): -497.900536
Free energy at 298.15 K (Hartree): -497.943817
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1407.3596149481
Atomization energy at 298.15 K (kcal/mol): -1413.898258728
Atomization enthalpy at 298.15 K (kcal/mol): -1421.009190716
Atomization free energy at 298.15 K (kcal/mol): -1319.035840671