Molecule SMILES: CN=C1C(O)C2C(C)N12
Rotational constants A, B, C (GHz): 2.36135, 1.4356, 1.25205
Dipole moment mu (Debye): 2.6537
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1125.755
Zero-point vibrational energy (Hartree): 0.15803
Internal energy at 0 K (Hartree): -419.154896
Internal energy at 298.15 K (Hartree): -419.145644
Enthalpy at 298.15 K (Hartree): -419.1447
Free energy at 298.15 K (Hartree): -419.188596
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1781.644260597
Atomization energy at 298.15 K (kcal/mol): -1792.724814519
Atomization enthalpy at 298.15 K (kcal/mol): -1803.393722537
Atomization free energy at 298.15 K (kcal/mol): -1652.920201882