Molecule SMILES: c1[nH]c(c(c(=O)n1)N)F
Rotational constants A, B, C (GHz): 2.42919, 1.8507, 1.05167
Dipole moment mu (Debye): 5.847
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1012.799
Zero-point vibrational energy (Hartree): 0.090509
Internal energy at 0 K (Hartree): -494.081547
Internal energy at 298.15 K (Hartree): -494.07411
Enthalpy at 298.15 K (Hartree): -494.073166
Free energy at 298.15 K (Hartree): -494.113344
Heat capacity at 298.15 K (cal/mol K): 28.252
Atomization energy at 0 K (kcal/mol): -1354.462488775
Atomization energy at 298.15 K (kcal/mol): -1361.34940005
Atomization enthalpy at 298.15 K (kcal/mol): -1368.460332038
Atomization free energy at 298.15 K (kcal/mol): -1264.180258909