Molecule SMILES: Cc1coc(nc1=O)F
Rotational constants A, B, C (GHz): 3.31042, 1.38543, 0.98256
Dipole moment mu (Debye): 4.6133
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1089.7862
Zero-point vibrational energy (Hartree): 0.088692
Internal energy at 0 K (Hartree): -497.906173
Internal energy at 298.15 K (Hartree): -497.898707
Enthalpy at 298.15 K (Hartree): -497.897763
Free energy at 298.15 K (Hartree): -497.938508
Heat capacity at 298.15 K (cal/mol K): 27.054
Atomization energy at 0 K (kcal/mol): -1405.2888352481
Atomization energy at 298.15 K (kcal/mol): -1412.158176271
Atomization enthalpy at 298.15 K (kcal/mol): -1419.269108259
Atomization free energy at 298.15 K (kcal/mol): -1315.70439539