Molecule SMILES: c1ccc(=O)[nH]c(=O)c1
Rotational constants A, B, C (GHz): 2.36291, 1.75433, 1.00682
Dipole moment mu (Debye): 4.1898
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0989
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1083.484
Zero-point vibrational energy (Hartree): 0.103616
Internal energy at 0 K (Hartree): -436.76316
Internal energy at 298.15 K (Hartree): -436.755993
Enthalpy at 298.15 K (Hartree): -436.755049
Free energy at 298.15 K (Hartree): -436.795322
Heat capacity at 298.15 K (cal/mol K): 26.79
Atomization energy at 0 K (kcal/mol): -1548.7825732961
Atomization energy at 298.15 K (kcal/mol): -1556.728719763
Atomization enthalpy at 298.15 K (kcal/mol): -1564.432647756
Atomization free energy at 298.15 K (kcal/mol): -1452.572893416