Molecule SMILES: c1c(=O)[nH]cnc1F
Rotational constants A, B, C (GHz): 4.14901, 1.86662, 1.28742
Dipole moment mu (Debye): 2.8495
Isotropic polarizability alpha (Bohr^3): 55.34
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 822.6585
Zero-point vibrational energy (Hartree): 0.074157
Internal energy at 0 K (Hartree): -438.757706
Internal energy at 298.15 K (Hartree): -438.751875
Enthalpy at 298.15 K (Hartree): -438.750931
Free energy at 298.15 K (Hartree): -438.787861
Heat capacity at 298.15 K (cal/mol K): 21.851
Atomization energy at 0 K (kcal/mol): -1204.044188912
Atomization energy at 298.15 K (kcal/mol): -1210.161774153
Atomization enthalpy at 298.15 K (kcal/mol): -1216.08734164
Atomization free energy at 298.15 K (kcal/mol): -1128.8522954781