Molecule SMILES: CC(OCC#N)C1CN1
Rotational constants A, B, C (GHz): 2.50833, 1.08189, 0.89864
Dipole moment mu (Debye): 2.8163
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1348.9534
Zero-point vibrational energy (Hartree): 0.158516
Internal energy at 0 K (Hartree): -419.178426
Internal energy at 298.15 K (Hartree): -419.168835
Enthalpy at 298.15 K (Hartree): -419.16789
Free energy at 298.15 K (Hartree): -419.214182
Heat capacity at 298.15 K (cal/mol K): 34.097
Atomization energy at 0 K (kcal/mol): -1796.409547367
Atomization energy at 298.15 K (kcal/mol): -1807.2773757381
Atomization enthalpy at 298.15 K (kcal/mol): -1817.945656247
Atomization free energy at 298.15 K (kcal/mol): -1668.975647156