Molecule SMILES: CC(N)C(C)(C#N)C#N
Rotational constants A, B, C (GHz): 1.83545, 1.45349, 1.29266
Dipole moment mu (Debye): 5.3776
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1142.2022
Zero-point vibrational energy (Hartree): 0.145979
Internal energy at 0 K (Hartree): -398.148248
Internal energy at 298.15 K (Hartree): -398.138
Enthalpy at 298.15 K (Hartree): -398.137056
Free energy at 298.15 K (Hartree): -398.182959
Heat capacity at 298.15 K (cal/mol K): 36.897
Atomization energy at 0 K (kcal/mol): -1765.5442621841
Atomization energy at 298.15 K (kcal/mol): -1775.111264398
Atomization enthalpy at 298.15 K (kcal/mol): -1785.187176411
Atomization free energy at 298.15 K (kcal/mol): -1644.088012707