Molecule SMILES: c1cnc(cc1F)C=O
Rotational constants A, B, C (GHz): 3.84293, 1.12622, 0.87097
Dipole moment mu (Debye): 3.6415
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1188.6441
Zero-point vibrational energy (Hartree): 0.089534
Internal energy at 0 K (Hartree): -460.774434
Internal energy at 298.15 K (Hartree): -460.767413
Enthalpy at 298.15 K (Hartree): -460.766468
Free energy at 298.15 K (Hartree): -460.806377
Heat capacity at 298.15 K (cal/mol K): 25.848
Atomization energy at 0 K (kcal/mol): -1459.29727986
Atomization energy at 298.15 K (kcal/mol): -1466.446489897
Atomization enthalpy at 298.15 K (kcal/mol): -1473.556794376
Atomization free energy at 298.15 K (kcal/mol): -1369.7228801461