Molecule SMILES: c1c(n(c(=O)[nH]1)C=O)N
Rotational constants A, B, C (GHz): 2.30773, 1.86109, 1.03423
Dipole moment mu (Debye): 7.3657
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1058.852
Zero-point vibrational energy (Hartree): 0.101602
Internal energy at 0 K (Hartree): -470.067247
Internal energy at 298.15 K (Hartree): -470.058969
Enthalpy at 298.15 K (Hartree): -470.058025
Free energy at 298.15 K (Hartree): -470.100157
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1442.048939977
Atomization energy at 298.15 K (kcal/mol): -1449.296668927
Atomization enthalpy at 298.15 K (kcal/mol): -1457.00059692
Atomization free energy at 298.15 K (kcal/mol): -1345.692422991