Molecule SMILES: c1c(=O)[nH]c(=O)cnn1
Rotational constants A, B, C (GHz): 2.46692, 1.8079, 1.11456
Dipole moment mu (Debye): 0.5711
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.1014
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 989.523
Zero-point vibrational energy (Hartree): 0.078256
Internal energy at 0 K (Hartree): -468.816724
Internal energy at 298.15 K (Hartree): -468.809685
Enthalpy at 298.15 K (Hartree): -468.808741
Free energy at 298.15 K (Hartree): -468.848573
Heat capacity at 298.15 K (cal/mol K): 25.805
Atomization energy at 0 K (kcal/mol): -1285.1861226841
Atomization energy at 298.15 K (kcal/mol): -1291.434229797
Atomization enthalpy at 298.15 K (kcal/mol): -1297.95216578
Atomization free energy at 298.15 K (kcal/mol): -1201.534780421