Molecule SMILES: COc1cnccc1F
Rotational constants A, B, C (GHz): 2.53524, 1.59603, 0.98559
Dipole moment mu (Debye): 1.2714
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1124.5567
Zero-point vibrational energy (Hartree): 0.113299
Internal energy at 0 K (Hartree): -461.953675
Internal energy at 298.15 K (Hartree): -461.946145
Enthalpy at 298.15 K (Hartree): -461.945201
Free energy at 298.15 K (Hartree): -461.985937
Heat capacity at 298.15 K (cal/mol K): 28.072
Atomization energy at 0 K (kcal/mol): -1571.430000615
Atomization energy at 298.15 K (kcal/mol): -1580.0369140591
Atomization enthalpy at 298.15 K (kcal/mol): -1588.333838057
Atomization free energy at 298.15 K (kcal/mol): -1468.6848145