Molecule SMILES: C1NC11CCN=COC1
Rotational constants A, B, C (GHz): 2.86123, 1.51939, 1.16337
Dipole moment mu (Debye): 2.6833
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1084.9056
Zero-point vibrational energy (Hartree): 0.16187
Internal energy at 0 K (Hartree): -419.182613
Internal energy at 298.15 K (Hartree): -419.174706
Enthalpy at 298.15 K (Hartree): -419.173762
Free energy at 298.15 K (Hartree): -419.215337
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1799.03692755
Atomization energy at 298.15 K (kcal/mol): -1810.9614810771
Atomization enthalpy at 298.15 K (kcal/mol): -1821.630389095
Atomization free energy at 298.15 K (kcal/mol): -1669.700420051