Molecule SMILES: NC1(CCOC1=O)C#N
Rotational constants A, B, C (GHz): 2.09379, 1.66086, 1.44269
Dipole moment mu (Debye): 4.676
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 987.3829
Zero-point vibrational energy (Hartree): 0.113657
Internal energy at 0 K (Hartree): -453.987618
Internal energy at 298.15 K (Hartree): -453.979375
Enthalpy at 298.15 K (Hartree): -453.97843
Free energy at 298.15 K (Hartree): -454.020527
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1540.68519716
Atomization energy at 298.15 K (kcal/mol): -1548.844069178
Atomization enthalpy at 298.15 K (kcal/mol): -1557.140365667
Atomization free energy at 298.15 K (kcal/mol): -1437.950678698