Molecule SMILES: c1cncc(c1O)F
Rotational constants A, B, C (GHz): 3.43673, 2.26258, 1.36435
Dipole moment mu (Debye): 1.7196
Isotropic polarizability alpha (Bohr^3): 58.81
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 802.6907
Zero-point vibrational energy (Hartree): 0.085374
Internal energy at 0 K (Hartree): -422.681099
Internal energy at 298.15 K (Hartree): -422.675063
Enthalpy at 298.15 K (Hartree): -422.674119
Free energy at 298.15 K (Hartree): -422.711191
Heat capacity at 298.15 K (cal/mol K): 23.24
Atomization energy at 0 K (kcal/mol): -1304.5767782931
Atomization energy at 298.15 K (kcal/mol): -1311.454904442
Atomization enthalpy at 298.15 K (kcal/mol): -1317.973467934
Atomization free energy at 298.15 K (kcal/mol): -1222.967977825