Molecule SMILES: Cc1c(=O)onc(n1)F
Rotational constants A, B, C (GHz): 3.09288, 1.4648, 1.00009
Dipole moment mu (Debye): 2.9764
Isotropic polarizability alpha (Bohr^3): 60.19
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.1131
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1056.638
Zero-point vibrational energy (Hartree): 0.07538
Internal energy at 0 K (Hartree): -513.908345
Internal energy at 298.15 K (Hartree): -513.900889
Enthalpy at 298.15 K (Hartree): -513.899945
Free energy at 298.15 K (Hartree): -513.94074
Heat capacity at 298.15 K (cal/mol K): 26.804
Atomization energy at 0 K (kcal/mol): -1258.0476134521
Atomization energy at 298.15 K (kcal/mol): -1264.034049312
Atomization enthalpy at 298.15 K (kcal/mol): -1270.5519852951
Atomization free energy at 298.15 K (kcal/mol): -1174.878198101