Molecule SMILES: Cc1cc(=O)c(no1)C
Rotational constants A, B, C (GHz): 3.20156, 1.36695, 0.96939
Dipole moment mu (Debye): 2.6587
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1184.5131
Zero-point vibrational energy (Hartree): 0.122776
Internal energy at 0 K (Hartree): -437.902876
Internal energy at 298.15 K (Hartree): -437.89437
Enthalpy at 298.15 K (Hartree): -437.893426
Free energy at 298.15 K (Hartree): -437.936094
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1636.1130008261
Atomization energy at 298.15 K (kcal/mol): -1644.99601823
Atomization enthalpy at 298.15 K (kcal/mol): -1653.885938233
Atomization free energy at 298.15 K (kcal/mol): -1527.1950086781