Molecule SMILES: C1N=C2C3OC4C1N2C34
Rotational constants A, B, C (GHz): 3.31872, 2.25418, 2.0865
Dipole moment mu (Debye): 3.0304
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 736.4197
Zero-point vibrational energy (Hartree): 0.115505
Internal energy at 0 K (Hartree): -416.687162
Internal energy at 298.15 K (Hartree): -416.681791
Enthalpy at 298.15 K (Hartree): -416.680847
Free energy at 298.15 K (Hartree): -416.716576
Heat capacity at 298.15 K (cal/mol K): 23.038
Atomization energy at 0 K (kcal/mol): -1488.822205819
Atomization energy at 298.15 K (kcal/mol): -1498.783911194
Atomization enthalpy at 298.15 K (kcal/mol): -1507.080835192
Atomization free energy at 298.15 K (kcal/mol): -1384.150567074