Molecule SMILES: CCN(C)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.23549, 1.16806, 0.91379
Dipole moment mu (Debye): 3.2061
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1355.6605
Zero-point vibrational energy (Hartree): 0.156419
Internal energy at 0 K (Hartree): -382.026624
Internal energy at 298.15 K (Hartree): -382.016178
Enthalpy at 298.15 K (Hartree): -382.015234
Free energy at 298.15 K (Hartree): -382.062256
Heat capacity at 298.15 K (cal/mol K): 37.142
Atomization energy at 0 K (kcal/mol): -1837.8282789121
Atomization energy at 298.15 K (kcal/mol): -1848.1602145971
Atomization enthalpy at 298.15 K (kcal/mol): -1858.829122615
Atomization free energy at 298.15 K (kcal/mol): -1710.572591257