Molecule SMILES: Cc1cc([nH]c1C)CO
Rotational constants A, B, C (GHz): 3.11482, 1.04725, 0.82084
Dipole moment mu (Debye): 1.0243
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1436.3584
Zero-point vibrational energy (Hartree): 0.170369
Internal energy at 0 K (Hartree): -403.196236
Internal energy at 298.15 K (Hartree): -403.186111
Enthalpy at 298.15 K (Hartree): -403.185167
Free energy at 298.15 K (Hartree): -403.232371
Heat capacity at 298.15 K (cal/mol K): 36.044
Atomization energy at 0 K (kcal/mol): -1956.1896540011
Atomization energy at 298.15 K (kcal/mol): -1967.6115728191
Atomization enthalpy at 298.15 K (kcal/mol): -1978.873476842
Atomization free energy at 298.15 K (kcal/mol): -1822.6162057341