Molecule SMILES: CCNCC#N
Rotational constants A, B, C (GHz): 15.53869, 1.41482, 1.33271
Dipole moment mu (Debye): 4.2405
Isotropic polarizability alpha (Bohr^3): 54.99
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 867.8577
Zero-point vibrational energy (Hartree): 0.119718
Internal energy at 0 K (Hartree): -266.616319
Internal energy at 298.15 K (Hartree): -266.609198
Enthalpy at 298.15 K (Hartree): -266.608253
Free energy at 298.15 K (Hartree): -266.64743
Heat capacity at 298.15 K (cal/mol K): 23.932
Atomization energy at 0 K (kcal/mol): -1292.244971425
Atomization energy at 298.15 K (kcal/mol): -1300.218728288
Atomization enthalpy at 298.15 K (kcal/mol): -1307.923911299
Atomization free energy at 298.15 K (kcal/mol): -1202.904632568