Molecule SMILES: c1c(oc(=O)nc1F)N
Rotational constants A, B, C (GHz): 2.11909, 1.82267, 0.97993
Dipole moment mu (Debye): 7.3517
Isotropic polarizability alpha (Bohr^3): 62.05
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1064.6291
Zero-point vibrational energy (Hartree): 0.076742
Internal energy at 0 K (Hartree): -513.984145
Internal energy at 298.15 K (Hartree): -513.976487
Enthalpy at 298.15 K (Hartree): -513.975543
Free energy at 298.15 K (Hartree): -514.016593
Heat capacity at 298.15 K (cal/mol K): 27.907
Atomization energy at 0 K (kcal/mol): -1305.612795652
Atomization energy at 298.15 K (kcal/mol): -1311.4724746941
Atomization enthalpy at 298.15 K (kcal/mol): -1317.9904106771
Atomization free energy at 298.15 K (kcal/mol): -1222.476638278