Molecule SMILES: C(CNCCC#N)C#N
Rotational constants A, B, C (GHz): 10.35471, 0.43616, 0.4239
Dipole moment mu (Debye): 3.3556
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 2379.2974
Zero-point vibrational energy (Hartree): 0.147514
Internal energy at 0 K (Hartree): -398.149468
Internal energy at 298.15 K (Hartree): -398.139408
Enthalpy at 298.15 K (Hartree): -398.138463
Free energy at 298.15 K (Hartree): -398.186265
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -1766.309823164
Atomization energy at 298.15 K (kcal/mol): -1775.99479707
Atomization enthalpy at 298.15 K (kcal/mol): -1786.070081574
Atomization free energy at 298.15 K (kcal/mol): -1646.162557461