Molecule SMILES: CCC(CN)(C#N)C#N
Rotational constants A, B, C (GHz): 1.84822, 1.4133, 1.17201
Dipole moment mu (Debye): 5.0824
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1196.8038
Zero-point vibrational energy (Hartree): 0.146539
Internal energy at 0 K (Hartree): -398.146998
Internal energy at 298.15 K (Hartree): -398.136681
Enthalpy at 298.15 K (Hartree): -398.135737
Free energy at 298.15 K (Hartree): -398.182161
Heat capacity at 298.15 K (cal/mol K): 36.25
Atomization energy at 0 K (kcal/mol): -1764.759875934
Atomization energy at 298.15 K (kcal/mol): -1774.2835800271
Atomization enthalpy at 298.15 K (kcal/mol): -1784.35949204
Atomization free energy at 298.15 K (kcal/mol): -1643.587260525