Molecule SMILES: c1cc[nH]c(=O)c1
Rotational constants A, B, C (GHz): 5.67614, 2.78831, 1.8698
Dipole moment mu (Debye): 4.0148
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 629.1283
Zero-point vibrational energy (Hartree): 0.093535
Internal energy at 0 K (Hartree): -323.448965
Internal energy at 298.15 K (Hartree): -323.443695
Enthalpy at 298.15 K (Hartree): -323.442751
Free energy at 298.15 K (Hartree): -323.477888
Heat capacity at 298.15 K (cal/mol K): 20.367
Atomization energy at 0 K (kcal/mol): -1295.9943377
Atomization energy at 298.15 K (kcal/mol): -1303.353135743
Atomization enthalpy at 298.15 K (kcal/mol): -1309.872326744
Atomization free energy at 298.15 K (kcal/mol): -1216.262416651