Molecule SMILES: c1c[nH]ccc1=O
Rotational constants A, B, C (GHz): 5.72339, 2.70335, 1.8361
Dipole moment mu (Debye): 6.5185
Isotropic polarizability alpha (Bohr^3): 58.94
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 636.0533
Zero-point vibrational energy (Hartree): 0.093386
Internal energy at 0 K (Hartree): -323.433262
Internal energy at 298.15 K (Hartree): -323.427849
Enthalpy at 298.15 K (Hartree): -323.426905
Free energy at 298.15 K (Hartree): -323.462306
Heat capacity at 298.15 K (cal/mol K): 20.814
Atomization energy at 0 K (kcal/mol): -1286.1405638731
Atomization energy at 298.15 K (kcal/mol): -1293.409628129
Atomization enthalpy at 298.15 K (kcal/mol): -1299.92881913
Atomization free energy at 298.15 K (kcal/mol): -1206.484571413