Molecule SMILES: C1C2NC3=C(N=CO3)C12
Rotational constants A, B, C (GHz): 4.09022, 1.62634, 1.27136
Dipole moment mu (Debye): 2.4605
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 940.3201
Zero-point vibrational energy (Hartree): 0.116215
Internal energy at 0 K (Hartree): -416.800658
Internal energy at 298.15 K (Hartree): -416.79447
Enthalpy at 298.15 K (Hartree): -416.793526
Free energy at 298.15 K (Hartree): -416.831072
Heat capacity at 298.15 K (cal/mol K): 25.319
Atomization energy at 0 K (kcal/mol): -1560.041967283
Atomization energy at 298.15 K (kcal/mol): -1569.490997805
Atomization enthalpy at 298.15 K (kcal/mol): -1577.787921803
Atomization free energy at 298.15 K (kcal/mol): -1455.997837538