Molecule SMILES: CC(C)(C#N)N(C)C
Rotational constants A, B, C (GHz): 2.62819, 1.7629, 1.44076
Dipole moment mu (Debye): 4.0795
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 997.0512
Zero-point vibrational energy (Hartree): 0.174826
Internal energy at 0 K (Hartree): -345.185472
Internal energy at 298.15 K (Hartree): -345.175754
Enthalpy at 298.15 K (Hartree): -345.17481
Free energy at 298.15 K (Hartree): -345.219052
Heat capacity at 298.15 K (cal/mol K): 35.81
Atomization energy at 0 K (kcal/mol): -1841.012259578
Atomization energy at 298.15 K (kcal/mol): -1852.68894705
Atomization enthalpy at 298.15 K (kcal/mol): -1863.951478582
Atomization free energy at 298.15 K (kcal/mol): -1708.225080088