Molecule SMILES: CN(C)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.27081, 2.1261, 1.14555
Dipole moment mu (Debye): 3.8985
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1020.9438
Zero-point vibrational energy (Hartree): 0.127869
Internal energy at 0 K (Hartree): -342.733807
Internal energy at 298.15 K (Hartree): -342.724837
Enthalpy at 298.15 K (Hartree): -342.723893
Free energy at 298.15 K (Hartree): -342.767185
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1558.273646921
Atomization energy at 298.15 K (kcal/mol): -1566.865500149
Atomization enthalpy at 298.15 K (kcal/mol): -1575.756047661
Atomization free energy at 298.15 K (kcal/mol): -1452.101634157