Molecule SMILES: c1cocc(c1=NO)F
Rotational constants A, B, C (GHz): 2.53784, 1.55714, 0.96503
Dipole moment mu (Debye): 1.885
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1094.8847
Zero-point vibrational energy (Hartree): 0.089022
Internal energy at 0 K (Hartree): -497.816951
Internal energy at 298.15 K (Hartree): -497.809641
Enthalpy at 298.15 K (Hartree): -497.808697
Free energy at 298.15 K (Hartree): -497.848832
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1349.3012272501
Atomization energy at 298.15 K (kcal/mol): -1356.268459677
Atomization enthalpy at 298.15 K (kcal/mol): -1363.379391665
Atomization free energy at 298.15 K (kcal/mol): -1259.431898306