Molecule SMILES: c1c(cncc1F)C=O
Rotational constants A, B, C (GHz): 3.79337, 1.12532, 0.86786
Dipole moment mu (Debye): 2.5274
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1190.5
Zero-point vibrational energy (Hartree): 0.089695
Internal energy at 0 K (Hartree): -460.775537
Internal energy at 298.15 K (Hartree): -460.768526
Enthalpy at 298.15 K (Hartree): -460.767582
Free energy at 298.15 K (Hartree): -460.807385
Heat capacity at 298.15 K (cal/mol K): 25.836
Atomization energy at 0 K (kcal/mol): -1459.989422287
Atomization energy at 298.15 K (kcal/mol): -1467.1449074141
Atomization enthalpy at 298.15 K (kcal/mol): -1474.255839402
Atomization free energy at 298.15 K (kcal/mol): -1370.3554092181