Molecule SMILES: Cc1cc(cn1C)CO
Rotational constants A, B, C (GHz): 3.43221, 1.02106, 0.81139
Dipole moment mu (Debye): 3.2029
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1437.2422
Zero-point vibrational energy (Hartree): 0.170505
Internal energy at 0 K (Hartree): -403.184977
Internal energy at 298.15 K (Hartree): -403.175032
Enthalpy at 298.15 K (Hartree): -403.174088
Free energy at 298.15 K (Hartree): -403.220602
Heat capacity at 298.15 K (cal/mol K): 35.464
Atomization energy at 0 K (kcal/mol): -1949.12453017
Atomization energy at 298.15 K (kcal/mol): -1960.659400608
Atomization enthalpy at 298.15 K (kcal/mol): -1971.921304631
Atomization free energy at 298.15 K (kcal/mol): -1815.231052313