Molecule SMILES: c1c(oc(=O)c(=O)o1)N
Rotational constants A, B, C (GHz): 3.1323, 1.49716, 1.01851
Dipole moment mu (Debye): 5.031
Isotropic polarizability alpha (Bohr^3): 59.73
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1052.6111
Zero-point vibrational energy (Hartree): 0.0767
Internal energy at 0 K (Hartree): -509.80398
Internal energy at 298.15 K (Hartree): -509.796156
Enthalpy at 298.15 K (Hartree): -509.795212
Free energy at 298.15 K (Hartree): -509.837592
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1301.3884050641
Atomization energy at 298.15 K (kcal/mol): -1307.143917612
Atomization enthalpy at 298.15 K (kcal/mol): -1313.661853595
Atomization free energy at 298.15 K (kcal/mol): -1218.947527662