Molecule SMILES: c1c(nnnn1)F
Rotational constants A, B, C (GHz): 6.47523, 2.8137, 1.9614
Dipole moment mu (Debye): 3.4819
Isotropic polarizability alpha (Bohr^3): 42.6
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.1078
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 549.0085
Zero-point vibrational energy (Hartree): 0.042706
Internal energy at 0 K (Hartree): -395.515911
Internal energy at 298.15 K (Hartree): -395.511002
Enthalpy at 298.15 K (Hartree): -395.510058
Free energy at 298.15 K (Hartree): -395.544769
Heat capacity at 298.15 K (cal/mol K): 17.15
Atomization energy at 0 K (kcal/mol): -795.63121128
Atomization energy at 298.15 K (kcal/mol): -799.660446569
Atomization enthalpy at 298.15 K (kcal/mol): -803.80765355
Atomization free energy at 298.15 K (kcal/mol): -741.763328684