Molecule SMILES: CC(CC#N)(C#C)C#N
Rotational constants A, B, C (GHz): 2.40111, 1.24115, 1.03254
Dipole moment mu (Debye): 5.5734
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.3036
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1184.009
Zero-point vibrational energy (Hartree): 0.10991
Internal energy at 0 K (Hartree): -379.658823
Internal energy at 298.15 K (Hartree): -379.649276
Enthalpy at 298.15 K (Hartree): -379.648331
Free energy at 298.15 K (Hartree): -379.693242
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1607.715081031
Atomization energy at 298.15 K (kcal/mol): -1615.056936331
Atomization enthalpy at 298.15 K (kcal/mol): -1623.35323282
Atomization free energy at 298.15 K (kcal/mol): -1506.440148503