Molecule SMILES: CC(C#CC#N)C1CN1
Rotational constants A, B, C (GHz): 2.75433, 0.90171, 0.73748
Dipole moment mu (Debye): 4.3186
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1515.5183
Zero-point vibrational energy (Hartree): 0.135716
Internal energy at 0 K (Hartree): -380.83213
Internal energy at 298.15 K (Hartree): -380.822885
Enthalpy at 298.15 K (Hartree): -380.821941
Free energy at 298.15 K (Hartree): -380.866991
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1716.12416338
Atomization energy at 298.15 K (kcal/mol): -1725.432631886
Atomization enthalpy at 298.15 K (kcal/mol): -1734.915547894
Atomization free energy at 298.15 K (kcal/mol): -1601.755628058