Molecule SMILES: COc1ccon1
Rotational constants A, B, C (GHz): 7.82487, 2.12515, 1.68907
Dipole moment mu (Debye): 1.6323
Isotropic polarizability alpha (Bohr^3): 51.94
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 694.6579
Zero-point vibrational energy (Hartree): 0.090849
Internal energy at 0 K (Hartree): -360.497728
Internal energy at 298.15 K (Hartree): -360.491704
Enthalpy at 298.15 K (Hartree): -360.49076
Free energy at 298.15 K (Hartree): -360.527704
Heat capacity at 298.15 K (cal/mol K): 21.39
Atomization energy at 0 K (kcal/mol): -1189.917706304
Atomization energy at 298.15 K (kcal/mol): -1196.802735052
Atomization enthalpy at 298.15 K (kcal/mol): -1203.321926053
Atomization free energy at 298.15 K (kcal/mol): -1110.59052856