Molecule SMILES: c1c(nnc(n1)F)C=O
Rotational constants A, B, C (GHz): 5.55561, 1.04957, 0.88279
Dipole moment mu (Debye): 3.7371
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.112
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1149.0282
Zero-point vibrational energy (Hartree): 0.065181
Internal energy at 0 K (Hartree): -492.838426
Internal energy at 298.15 K (Hartree): -492.831569
Enthalpy at 298.15 K (Hartree): -492.830625
Free energy at 298.15 K (Hartree): -492.87044
Heat capacity at 298.15 K (cal/mol K): 24.152
Atomization energy at 0 K (kcal/mol): -1202.2444931001
Atomization energy at 298.15 K (kcal/mol): -1207.7182541071
Atomization enthalpy at 298.15 K (kcal/mol): -1213.643194085
Atomization free energy at 298.15 K (kcal/mol): -1125.469394459