Molecule SMILES: c1c(nnc(n1)CO)F
Rotational constants A, B, C (GHz): 4.97373, 1.04089, 0.86535
Dipole moment mu (Debye): 2.9753
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1203.9688
Zero-point vibrational energy (Hartree): 0.088648
Internal energy at 0 K (Hartree): -494.031011
Internal energy at 298.15 K (Hartree): -494.023506
Enthalpy at 298.15 K (Hartree): -494.022562
Free energy at 298.15 K (Hartree): -494.063906
Heat capacity at 298.15 K (cal/mol K): 26.852
Atomization energy at 0 K (kcal/mol): -1322.750693951
Atomization energy at 298.15 K (kcal/mol): -1329.594934614
Atomization enthalpy at 298.15 K (kcal/mol): -1336.705866602
Atomization free energy at 298.15 K (kcal/mol): -1233.157468967