Molecule SMILES: CCC(C#N)C(N)C#N
Rotational constants A, B, C (GHz): 2.21897, 1.21533, 0.84144
Dipole moment mu (Debye): 6.6403
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1362.1906
Zero-point vibrational energy (Hartree): 0.146929
Internal energy at 0 K (Hartree): -398.149121
Internal energy at 298.15 K (Hartree): -398.139002
Enthalpy at 298.15 K (Hartree): -398.138058
Free energy at 298.15 K (Hartree): -398.184632
Heat capacity at 298.15 K (cal/mol K): 35.678
Atomization energy at 0 K (kcal/mol): -1766.092077541
Atomization energy at 298.15 K (kcal/mol): -1775.7400284161
Atomization enthalpy at 298.15 K (kcal/mol): -1785.815940429
Atomization free energy at 298.15 K (kcal/mol): -1645.1378352641