Molecule SMILES: CC(C#CC#N)N(C)C
Rotational constants A, B, C (GHz): 3.59322, 0.71776, 0.66711
Dipole moment mu (Debye): 5.4801
Isotropic polarizability alpha (Bohr^3): 90.87
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1717.1606
Zero-point vibrational energy (Hartree): 0.15714
Internal energy at 0 K (Hartree): -382.043085
Internal energy at 298.15 K (Hartree): -382.032679
Enthalpy at 298.15 K (Hartree): -382.031735
Free energy at 298.15 K (Hartree): -382.078805
Heat capacity at 298.15 K (cal/mol K): 36.744
Atomization energy at 0 K (kcal/mol): -1848.1577045611
Atomization energy at 298.15 K (kcal/mol): -1858.514740606
Atomization enthalpy at 298.15 K (kcal/mol): -1869.183648624
Atomization free energy at 298.15 K (kcal/mol): -1720.9572376981