Molecule SMILES: CC(C#N)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.03777, 1.47383, 1.26551
Dipole moment mu (Debye): 2.7568
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1090.4617
Zero-point vibrational energy (Hartree): 0.123614
Internal energy at 0 K (Hartree): -396.918245
Internal energy at 298.15 K (Hartree): -396.909166
Enthalpy at 298.15 K (Hartree): -396.908222
Free energy at 298.15 K (Hartree): -396.952149
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1621.557929571
Atomization energy at 298.15 K (kcal/mol): -1630.0813843181
Atomization enthalpy at 298.15 K (kcal/mol): -1638.971304321
Atomization free energy at 298.15 K (kcal/mol): -1512.966242103