Molecule SMILES: c1nc2c(o1)CNC2=O
Rotational constants A, B, C (GHz): 3.41385, 1.6733, 1.13103
Dipole moment mu (Debye): 5.2573
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 969.8961
Zero-point vibrational energy (Hartree): 0.092156
Internal energy at 0 K (Hartree): -452.797402
Internal energy at 298.15 K (Hartree): -452.790677
Enthalpy at 298.15 K (Hartree): -452.789733
Free energy at 298.15 K (Hartree): -452.829219
Heat capacity at 298.15 K (cal/mol K): 24.679
Atomization energy at 0 K (kcal/mol): -1421.66556513
Atomization energy at 298.15 K (kcal/mol): -1428.9998903221
Atomization enthalpy at 298.15 K (kcal/mol): -1436.11082231
Atomization free energy at 298.15 K (kcal/mol): -1331.616768612