Molecule SMILES: Cc1cc(on1)C(=O)C
Rotational constants A, B, C (GHz): 4.40453, 1.03544, 0.84713
Dipole moment mu (Debye): 1.1613
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1330.5599
Zero-point vibrational energy (Hartree): 0.122579
Internal energy at 0 K (Hartree): -437.914067
Internal energy at 298.15 K (Hartree): -437.905277
Enthalpy at 298.15 K (Hartree): -437.904333
Free energy at 298.15 K (Hartree): -437.948182
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1643.1354540451
Atomization energy at 298.15 K (kcal/mol): -1651.8402588931
Atomization enthalpy at 298.15 K (kcal/mol): -1660.730178896
Atomization free energy at 298.15 K (kcal/mol): -1534.7803374701