Molecule SMILES: CC1N=CNC(=N)C1O
Rotational constants A, B, C (GHz): 2.56132, 1.58857, 1.17356
Dipole moment mu (Debye): 2.6796
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1084.3749
Zero-point vibrational energy (Hartree): 0.149223
Internal energy at 0 K (Hartree): -435.288741
Internal energy at 298.15 K (Hartree): -435.280219
Enthalpy at 298.15 K (Hartree): -435.279275
Free energy at 298.15 K (Hartree): -435.321686
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1717.029031358
Atomization energy at 298.15 K (kcal/mol): -1727.678486597
Atomization enthalpy at 298.15 K (kcal/mol): -1737.75439861
Atomization free energy at 298.15 K (kcal/mol): -1594.208577315