Molecule SMILES: c1c(=O)[nH]cnc(=O)n1
Rotational constants A, B, C (GHz): 3.12852, 1.56347, 1.19855
Dipole moment mu (Debye): 4.4632
Isotropic polarizability alpha (Bohr^3): 63.36
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 961.0496
Zero-point vibrational energy (Hartree): 0.079338
Internal energy at 0 K (Hartree): -468.856612
Internal energy at 298.15 K (Hartree): -468.849717
Enthalpy at 298.15 K (Hartree): -468.848773
Free energy at 298.15 K (Hartree): -468.888305
Heat capacity at 298.15 K (cal/mol K): 25.248
Atomization energy at 0 K (kcal/mol): -1310.216201676
Atomization energy at 298.15 K (kcal/mol): -1316.554670085
Atomization enthalpy at 298.15 K (kcal/mol): -1323.072606068
Atomization free energy at 298.15 K (kcal/mol): -1226.466968009