Molecule SMILES: CN(C)C(CC#N)C#N
Rotational constants A, B, C (GHz): 2.20143, 1.1979, 0.93692
Dipole moment mu (Debye): 1.3234
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1294.8807
Zero-point vibrational energy (Hartree): 0.146276
Internal energy at 0 K (Hartree): -398.138504
Internal energy at 298.15 K (Hartree): -398.128437
Enthalpy at 298.15 K (Hartree): -398.127493
Free energy at 298.15 K (Hartree): -398.174146
Heat capacity at 298.15 K (cal/mol K): 35.003
Atomization energy at 0 K (kcal/mol): -1759.429814488
Atomization energy at 298.15 K (kcal/mol): -1769.1103958311
Atomization enthalpy at 298.15 K (kcal/mol): -1779.186307844
Atomization free energy at 298.15 K (kcal/mol): -1638.55777589