Molecule SMILES: COc1ccno1
Rotational constants A, B, C (GHz): 7.76491, 2.18361, 1.72296
Dipole moment mu (Debye): 2.2807
Isotropic polarizability alpha (Bohr^3): 52.79
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 684.8041
Zero-point vibrational energy (Hartree): 0.090582
Internal energy at 0 K (Hartree): -360.497612
Internal energy at 298.15 K (Hartree): -360.491441
Enthalpy at 298.15 K (Hartree): -360.490497
Free energy at 298.15 K (Hartree): -360.527954
Heat capacity at 298.15 K (cal/mol K): 21.538
Atomization energy at 0 K (kcal/mol): -1189.8449152601
Atomization energy at 298.15 K (kcal/mol): -1196.637700185
Atomization enthalpy at 298.15 K (kcal/mol): -1203.156891186
Atomization free energy at 298.15 K (kcal/mol): -1110.74740581