Molecule SMILES: C1C(=CC(=O)C(=O)N1)N
Rotational constants A, B, C (GHz): 3.00987, 1.38738, 0.95571
Dipole moment mu (Debye): 8.8982
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1147.5605
Zero-point vibrational energy (Hartree): 0.114018
Internal energy at 0 K (Hartree): -454.006028
Internal energy at 298.15 K (Hartree): -453.99781
Enthalpy at 298.15 K (Hartree): -453.996866
Free energy at 298.15 K (Hartree): -454.039203
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1552.2376378501
Atomization energy at 298.15 K (kcal/mol): -1560.412197593
Atomization enthalpy at 298.15 K (kcal/mol): -1568.709121591
Atomization free energy at 298.15 K (kcal/mol): -1449.670036782