Molecule SMILES: c1c(cn[nH]c1=O)F
Rotational constants A, B, C (GHz): 4.00341, 1.86485, 1.27223
Dipole moment mu (Debye): 2.2867
Isotropic polarizability alpha (Bohr^3): 56.01
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 830.4303
Zero-point vibrational energy (Hartree): 0.073566
Internal energy at 0 K (Hartree): -438.719817
Internal energy at 298.15 K (Hartree): -438.713897
Enthalpy at 298.15 K (Hartree): -438.712953
Free energy at 298.15 K (Hartree): -438.75003
Heat capacity at 298.15 K (cal/mol K): 22.239
Atomization energy at 0 K (kcal/mol): -1180.268500411
Atomization energy at 298.15 K (kcal/mol): -1186.330237351
Atomization enthalpy at 298.15 K (kcal/mol): -1192.2558048381
Atomization free energy at 298.15 K (kcal/mol): -1105.113002499