Molecule SMILES: Cc1cc([nH]n1)OC=O
Rotational constants A, B, C (GHz): 5.37244, 0.86028, 0.75968
Dipole moment mu (Debye): 1.6363
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1427.6949
Zero-point vibrational energy (Hartree): 0.112426
Internal energy at 0 K (Hartree): -453.986817
Internal energy at 298.15 K (Hartree): -453.978381
Enthalpy at 298.15 K (Hartree): -453.977437
Free energy at 298.15 K (Hartree): -454.020742
Heat capacity at 298.15 K (cal/mol K): 29.624
Atomization energy at 0 K (kcal/mol): -1540.182562451
Atomization energy at 298.15 K (kcal/mol): -1548.220325232
Atomization enthalpy at 298.15 K (kcal/mol): -1556.51724923
Atomization free energy at 298.15 K (kcal/mol): -1438.085593133