Molecule SMILES: c1nc(=O)c(=O)nco1
Rotational constants A, B, C (GHz): 2.53361, 1.87276, 1.33686
Dipole moment mu (Debye): 5.419
Isotropic polarizability alpha (Bohr^3): 58.91
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 897.6543
Zero-point vibrational energy (Hartree): 0.065982
Internal energy at 0 K (Hartree): -488.715688
Internal energy at 298.15 K (Hartree): -488.708705
Enthalpy at 298.15 K (Hartree): -488.707761
Free energy at 298.15 K (Hartree): -488.747604
Heat capacity at 298.15 K (cal/mol K): 24.668
Atomization energy at 0 K (kcal/mol): -1234.0560618551
Atomization energy at 298.15 K (kcal/mol): -1239.450756728
Atomization enthalpy at 298.15 K (kcal/mol): -1245.375696706
Atomization free energy at 298.15 K (kcal/mol): -1157.184326828