Molecule SMILES: CN1C2COC(C#N)C12
Rotational constants A, B, C (GHz): 2.72409, 1.55517, 1.29465
Dipole moment mu (Debye): 4.2134
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1016.3087
Zero-point vibrational energy (Hartree): 0.136737
Internal energy at 0 K (Hartree): -417.98201
Internal energy at 298.15 K (Hartree): -417.97402
Enthalpy at 298.15 K (Hartree): -417.973076
Free energy at 298.15 K (Hartree): -418.014557
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1673.499359537
Atomization energy at 298.15 K (kcal/mol): -1683.594724329
Atomization enthalpy at 298.15 K (kcal/mol): -1693.077640337
Atomization free energy at 298.15 K (kcal/mol): -1557.422744717