Molecule SMILES: c1c(cnc(=O)[nH]1)C=O
Rotational constants A, B, C (GHz): 5.21516, 1.0549, 0.87742
Dipole moment mu (Debye): 5.2674
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1197.5958
Zero-point vibrational energy (Hartree): 0.091089
Internal energy at 0 K (Hartree): -452.821603
Internal energy at 298.15 K (Hartree): -452.814486
Enthalpy at 298.15 K (Hartree): -452.813542
Free energy at 298.15 K (Hartree): -452.85364
Heat capacity at 298.15 K (cal/mol K): 25.974
Atomization energy at 0 K (kcal/mol): -1436.851910439
Atomization energy at 298.15 K (kcal/mol): -1443.940252103
Atomization enthalpy at 298.15 K (kcal/mol): -1451.051184091
Atomization free energy at 298.15 K (kcal/mol): -1346.941165901