Molecule SMILES: c1[nH]c2c(n1)oc(=O)o2
Rotational constants A, B, C (GHz): 5.43202, 1.40595, 1.11688
Dipole moment mu (Debye): 5.6647
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 953.3301
Zero-point vibrational energy (Hartree): 0.068159
Internal energy at 0 K (Hartree): -488.72215
Internal energy at 298.15 K (Hartree): -488.715899
Enthalpy at 298.15 K (Hartree): -488.714955
Free energy at 298.15 K (Hartree): -488.753337
Heat capacity at 298.15 K (cal/mol K): 23.178
Atomization energy at 0 K (kcal/mol): -1238.1110250131
Atomization energy at 298.15 K (kcal/mol): -1243.9650564741
Atomization enthalpy at 298.15 K (kcal/mol): -1249.889996452
Atomization free energy at 298.15 K (kcal/mol): -1160.7818359251