Molecule SMILES: N=C1N=COC=NC1=O
Rotational constants A, B, C (GHz): 2.53608, 1.87106, 1.3025
Dipole moment mu (Debye): 5.3481
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 922.4337
Zero-point vibrational energy (Hartree): 0.078459
Internal energy at 0 K (Hartree): -468.822654
Internal energy at 298.15 K (Hartree): -468.815565
Enthalpy at 298.15 K (Hartree): -468.814621
Free energy at 298.15 K (Hartree): -468.854707
Heat capacity at 298.15 K (cal/mol K): 25.436
Atomization energy at 0 K (kcal/mol): -1288.907251054
Atomization energy at 298.15 K (kcal/mol): -1295.123982717
Atomization enthalpy at 298.15 K (kcal/mol): -1301.6419187
Atomization free energy at 298.15 K (kcal/mol): -1205.383920627