Molecule SMILES: CC(CNCC#N)C#N
Rotational constants A, B, C (GHz): 5.16713, 0.59736, 0.55521
Dipole moment mu (Debye): 0.3375
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1886.7753
Zero-point vibrational energy (Hartree): 0.147056
Internal energy at 0 K (Hartree): -398.145624
Internal energy at 298.15 K (Hartree): -398.135561
Enthalpy at 298.15 K (Hartree): -398.134617
Free energy at 298.15 K (Hartree): -398.181865
Heat capacity at 298.15 K (cal/mol K): 34.523
Atomization energy at 0 K (kcal/mol): -1763.897678568
Atomization energy at 298.15 K (kcal/mol): -1773.580769947
Atomization enthalpy at 298.15 K (kcal/mol): -1783.65668196
Atomization free energy at 298.15 K (kcal/mol): -1643.4015178611