Molecule SMILES: NC12C3NC3C1NC2=O
Rotational constants A, B, C (GHz): 2.48619, 1.84736, 1.53183
Dipole moment mu (Debye): 5.3743
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 918.5427
Zero-point vibrational energy (Hartree): 0.125776
Internal energy at 0 K (Hartree): -434.011917
Internal energy at 298.15 K (Hartree): -434.004525
Enthalpy at 298.15 K (Hartree): -434.00358
Free energy at 298.15 K (Hartree): -434.043369
Heat capacity at 298.15 K (cal/mol K): 29.509
Atomization energy at 0 K (kcal/mol): -1543.662099856
Atomization energy at 298.15 K (kcal/mol): -1553.243534777
Atomization enthalpy at 298.15 K (kcal/mol): -1562.132827271
Atomization free energy at 298.15 K (kcal/mol): -1433.275736648