Molecule SMILES: Cc1cc([nH]c1C)C=O
Rotational constants A, B, C (GHz): 3.35717, 1.10822, 0.84189
Dipole moment mu (Debye): 3.4453
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1352.1741
Zero-point vibrational energy (Hartree): 0.147219
Internal energy at 0 K (Hartree): -402.024217
Internal energy at 298.15 K (Hartree): -402.014886
Enthalpy at 298.15 K (Hartree): -402.013941
Free energy at 298.15 K (Hartree): -402.05924
Heat capacity at 298.15 K (cal/mol K): 32.995
Atomization energy at 0 K (kcal/mol): -1848.5888032441
Atomization energy at 298.15 K (kcal/mol): -1858.7318587201
Atomization enthalpy at 298.15 K (kcal/mol): -1868.807143224
Atomization free energy at 298.15 K (kcal/mol): -1727.6885267411