Molecule SMILES: Cn1c(ccnc1=O)F
Rotational constants A, B, C (GHz): 2.42973, 1.91899, 1.0795
Dipole moment mu (Debye): 4.5704
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1013.1098
Zero-point vibrational energy (Hartree): 0.101131
Internal energy at 0 K (Hartree): -478.034708
Internal energy at 298.15 K (Hartree): -478.027004
Enthalpy at 298.15 K (Hartree): -478.02606
Free energy at 298.15 K (Hartree): -478.068087
Heat capacity at 298.15 K (cal/mol K): 27.642
Atomization energy at 0 K (kcal/mol): -1473.6747660681
Atomization energy at 298.15 K (kcal/mol): -1481.283312693
Atomization enthalpy at 298.15 K (kcal/mol): -1488.987240686
Atomization free energy at 298.15 K (kcal/mol): -1378.007881473