Molecule SMILES: CC(N)(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.24946, 1.42898, 1.26983
Dipole moment mu (Debye): 2.9742
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1120.2029
Zero-point vibrational energy (Hartree): 0.158769
Internal energy at 0 K (Hartree): -419.197461
Internal energy at 298.15 K (Hartree): -419.187914
Enthalpy at 298.15 K (Hartree): -419.18697
Free energy at 298.15 K (Hartree): -419.231879
Heat capacity at 298.15 K (cal/mol K): 34.757
Atomization energy at 0 K (kcal/mol): -1808.354181182
Atomization energy at 298.15 K (kcal/mol): -1819.249619949
Atomization enthalpy at 298.15 K (kcal/mol): -1829.918527967
Atomization free energy at 298.15 K (kcal/mol): -1680.080673929