Molecule SMILES: c1cc[nH]c(=O)c(=O)c1
Rotational constants A, B, C (GHz): 2.60966, 1.73768, 1.04311
Dipole moment mu (Debye): 6.1444
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 1055.3117
Zero-point vibrational energy (Hartree): 0.103377
Internal energy at 0 K (Hartree): -436.74353
Internal energy at 298.15 K (Hartree): -436.736317
Enthalpy at 298.15 K (Hartree): -436.735373
Free energy at 298.15 K (Hartree): -436.775918
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1536.4645716261
Atomization energy at 298.15 K (kcal/mol): -1544.381852679
Atomization enthalpy at 298.15 K (kcal/mol): -1552.085780672
Atomization free energy at 298.15 K (kcal/mol): -1440.39670878