Molecule SMILES: Cc1c(noc(=O)n1)F
Rotational constants A, B, C (GHz): 3.12038, 1.46857, 1.00477
Dipole moment mu (Debye): 4.8283
Isotropic polarizability alpha (Bohr^3): 60.23
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.1123
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1054.9645
Zero-point vibrational energy (Hartree): 0.0751
Internal energy at 0 K (Hartree): -513.905837
Internal energy at 298.15 K (Hartree): -513.898271
Enthalpy at 298.15 K (Hartree): -513.897326
Free energy at 298.15 K (Hartree): -513.938614
Heat capacity at 298.15 K (cal/mol K): 27.017
Atomization energy at 0 K (kcal/mol): -1256.4738208801
Atomization energy at 298.15 K (kcal/mol): -1262.3912307501
Atomization enthalpy at 298.15 K (kcal/mol): -1268.9085392241
Atomization free energy at 298.15 K (kcal/mol): -1173.544113967