Molecule SMILES: CN(C)C(C)(C#C)C#N
Rotational constants A, B, C (GHz): 1.79426, 1.69184, 1.14288
Dipole moment mu (Debye): 3.9835
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1172.7075
Zero-point vibrational energy (Hartree): 0.155495
Internal energy at 0 K (Hartree): -382.022779
Internal energy at 298.15 K (Hartree): -382.012297
Enthalpy at 298.15 K (Hartree): -382.011353
Free energy at 298.15 K (Hartree): -382.057545
Heat capacity at 298.15 K (cal/mol K): 38.319
Atomization energy at 0 K (kcal/mol): -1835.415506807
Atomization energy at 298.15 K (kcal/mol): -1845.7248521681
Atomization enthalpy at 298.15 K (kcal/mol): -1856.393760186
Atomization free energy at 298.15 K (kcal/mol): -1707.616396358