Molecule SMILES: CCN1C=C(N)OC1=N
Rotational constants A, B, C (GHz): 2.97156, 1.23948, 0.94778
Dipole moment mu (Debye): 3.9581
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.1681
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1260.6261
Zero-point vibrational energy (Hartree): 0.147827
Internal energy at 0 K (Hartree): -435.289084
Internal energy at 298.15 K (Hartree): -435.279801
Enthalpy at 298.15 K (Hartree): -435.278857
Free energy at 298.15 K (Hartree): -435.323786
Heat capacity at 298.15 K (cal/mol K): 33.977
Atomization energy at 0 K (kcal/mol): -1717.244266945
Atomization energy at 298.15 K (kcal/mol): -1727.4161878351
Atomization enthalpy at 298.15 K (kcal/mol): -1737.492099848
Atomization free energy at 298.15 K (kcal/mol): -1595.526346215