Molecule SMILES: COc1cccn1C=O
Rotational constants A, B, C (GHz): 2.60945, 1.45157, 0.9383
Dipole moment mu (Debye): 3.9296
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1194.8596
Zero-point vibrational energy (Hartree): 0.124709
Internal energy at 0 K (Hartree): -437.928931
Internal energy at 298.15 K (Hartree): -437.920697
Enthalpy at 298.15 K (Hartree): -437.919753
Free energy at 298.15 K (Hartree): -437.962078
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1652.4627478211
Atomization energy at 298.15 K (kcal/mol): -1661.5164476731
Atomization enthalpy at 298.15 K (kcal/mol): -1670.406367676
Atomization free energy at 298.15 K (kcal/mol): -1543.5002025341