Molecule SMILES: CNCC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.19686, 0.81455, 0.68245
Dipole moment mu (Debye): 5.9237
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1626.5768
Zero-point vibrational energy (Hartree): 0.1471
Internal energy at 0 K (Hartree): -398.144334
Internal energy at 298.15 K (Hartree): -398.13424
Enthalpy at 298.15 K (Hartree): -398.133296
Free energy at 298.15 K (Hartree): -398.180418
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1763.0881919581
Atomization energy at 298.15 K (kcal/mol): -1772.751830558
Atomization enthalpy at 298.15 K (kcal/mol): -1782.827742571
Atomization free energy at 298.15 K (kcal/mol): -1642.493512338