Molecule SMILES: CN=C1OC=CC=C1F
Rotational constants A, B, C (GHz): 2.46208, 1.64788, 0.99325
Dipole moment mu (Debye): 3.3367
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1123.4024
Zero-point vibrational energy (Hartree): 0.111761
Internal energy at 0 K (Hartree): -461.932101
Internal energy at 298.15 K (Hartree): -461.924108
Enthalpy at 298.15 K (Hartree): -461.923164
Free energy at 298.15 K (Hartree): -461.965193
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1557.892121449
Atomization energy at 298.15 K (kcal/mol): -1566.2084982261
Atomization enthalpy at 298.15 K (kcal/mol): -1574.505422224
Atomization free energy at 298.15 K (kcal/mol): -1455.667767804