Molecule SMILES: CNCC(N)(C#C)C#N
Rotational constants A, B, C (GHz): 2.19747, 1.14899, 0.94556
Dipole moment mu (Debye): 4.6354
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1335.0782
Zero-point vibrational energy (Hartree): 0.145841
Internal energy at 0 K (Hartree): -398.077622
Internal energy at 298.15 K (Hartree): -398.067279
Enthalpy at 298.15 K (Hartree): -398.066335
Free energy at 298.15 K (Hartree): -398.112865
Heat capacity at 298.15 K (cal/mol K): 37.108
Atomization energy at 0 K (kcal/mol): -1721.22581155
Atomization energy at 298.15 K (kcal/mol): -1730.733200409
Atomization enthalpy at 298.15 K (kcal/mol): -1740.809112422
Atomization free energy at 298.15 K (kcal/mol): -1600.103396861