Molecule SMILES: c1c(c(ncn1)C=O)F
Rotational constants A, B, C (GHz): 3.16203, 1.53166, 1.03184
Dipole moment mu (Debye): 1.6851
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0998
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1026.1921
Zero-point vibrational energy (Hartree): 0.077951
Internal energy at 0 K (Hartree): -476.819906
Internal energy at 298.15 K (Hartree): -476.812991
Enthalpy at 298.15 K (Hartree): -476.812047
Free energy at 298.15 K (Hartree): -476.85175
Heat capacity at 298.15 K (cal/mol K): 24.85
Atomization energy at 0 K (kcal/mol): -1339.227197764
Atomization energy at 298.15 K (kcal/mol): -1345.553743502
Atomization enthalpy at 298.15 K (kcal/mol): -1352.071679485
Atomization free energy at 298.15 K (kcal/mol): -1255.968048626