Molecule SMILES: Cc1c(nc(=O)on1)F
Rotational constants A, B, C (GHz): 3.16315, 1.46655, 1.00825
Dipole moment mu (Debye): 5.0565
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.1069
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1057.7836
Zero-point vibrational energy (Hartree): 0.075518
Internal energy at 0 K (Hartree): -513.91659
Internal energy at 298.15 K (Hartree): -513.909112
Enthalpy at 298.15 K (Hartree): -513.908168
Free energy at 298.15 K (Hartree): -513.94912
Heat capacity at 298.15 K (cal/mol K): 26.81
Atomization energy at 0 K (kcal/mol): -1263.2214251571
Atomization energy at 298.15 K (kcal/mol): -1269.194055819
Atomization enthalpy at 298.15 K (kcal/mol): -1275.7119918021
Atomization free energy at 298.15 K (kcal/mol): -1180.136723521