Molecule SMILES: CNCC(O)C#N
Rotational constants A, B, C (GHz): 6.26668, 1.34602, 1.18019
Dipole moment mu (Debye): 5.659
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 982.5598
Zero-point vibrational energy (Hartree): 0.125038
Internal energy at 0 K (Hartree): -341.829025
Internal energy at 298.15 K (Hartree): -341.82112
Enthalpy at 298.15 K (Hartree): -341.820176
Free energy at 298.15 K (Hartree): -341.861375
Heat capacity at 298.15 K (cal/mol K): 27.429
Atomization energy at 0 K (kcal/mol): -1385.195997068
Atomization energy at 298.15 K (kcal/mol): -1393.566339619
Atomization enthalpy at 298.15 K (kcal/mol): -1401.864518635
Atomization free energy at 298.15 K (kcal/mol): -1287.249999785