Molecule SMILES: Cc1cc(c([nH]1)C)C=O
Rotational constants A, B, C (GHz): 2.40881, 1.31793, 0.861
Dipole moment mu (Debye): 5.805
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1328.3574
Zero-point vibrational energy (Hartree): 0.14711
Internal energy at 0 K (Hartree): -402.02012
Internal energy at 298.15 K (Hartree): -402.010804
Enthalpy at 298.15 K (Hartree): -402.00986
Free energy at 298.15 K (Hartree): -402.054664
Heat capacity at 298.15 K (cal/mol K): 33.273
Atomization energy at 0 K (kcal/mol): -1846.0178988711
Atomization energy at 298.15 K (kcal/mol): -1856.1703669821
Atomization enthalpy at 298.15 K (kcal/mol): -1866.246278995
Atomization free energy at 298.15 K (kcal/mol): -1724.8170455571