Molecule SMILES: CC#CC(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.60941, 0.98601, 0.79417
Dipole moment mu (Debye): 3.3537
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1475.2429
Zero-point vibrational energy (Hartree): 0.134749
Internal energy at 0 K (Hartree): -380.82515
Internal energy at 298.15 K (Hartree): -380.815349
Enthalpy at 298.15 K (Hartree): -380.814405
Free energy at 298.15 K (Hartree): -380.862046
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1711.74415056
Atomization energy at 298.15 K (kcal/mol): -1720.7037240621
Atomization enthalpy at 298.15 K (kcal/mol): -1730.18664007
Atomization free energy at 298.15 K (kcal/mol): -1598.6525960531