Molecule SMILES: C1C2NC2C2N=COC12
Rotational constants A, B, C (GHz): 3.06798, 1.89167, 1.53358
Dipole moment mu (Debye): 2.7275
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 888.7395
Zero-point vibrational energy (Hartree): 0.140272
Internal energy at 0 K (Hartree): -418.006721
Internal energy at 298.15 K (Hartree): -418.000335
Enthalpy at 298.15 K (Hartree): -417.999391
Free energy at 298.15 K (Hartree): -418.037481
Heat capacity at 298.15 K (cal/mol K): 25.966
Atomization energy at 0 K (kcal/mol): -1689.005734436
Atomization energy at 298.15 K (kcal/mol): -1700.107623664
Atomization enthalpy at 298.15 K (kcal/mol): -1709.590539672
Atomization free energy at 298.15 K (kcal/mol): -1571.807761033