Molecule SMILES: CN=C1OC=CC(F)=C1
Rotational constants A, B, C (GHz): 3.8632, 1.12671, 0.87705
Dipole moment mu (Debye): 2.7267
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1237.614
Zero-point vibrational energy (Hartree): 0.111583
Internal energy at 0 K (Hartree): -461.937917
Internal energy at 298.15 K (Hartree): -461.929903
Enthalpy at 298.15 K (Hartree): -461.928959
Free energy at 298.15 K (Hartree): -461.971074
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1561.5417137931
Atomization energy at 298.15 K (kcal/mol): -1569.8449128811
Atomization enthalpy at 298.15 K (kcal/mol): -1578.141836879
Atomization free energy at 298.15 K (kcal/mol): -1459.3581482331