Molecule SMILES: CC(CC#N)N(C)C
Rotational constants A, B, C (GHz): 2.7045, 1.42147, 1.18355
Dipole moment mu (Debye): 4.5315
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1125.375
Zero-point vibrational energy (Hartree): 0.175482
Internal energy at 0 K (Hartree): -345.188664
Internal energy at 298.15 K (Hartree): -345.178949
Enthalpy at 298.15 K (Hartree): -345.178005
Free energy at 298.15 K (Hartree): -345.223191
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1843.015268306
Atomization energy at 298.15 K (kcal/mol): -1854.693838305
Atomization enthalpy at 298.15 K (kcal/mol): -1865.956369837
Atomization free energy at 298.15 K (kcal/mol): -1710.822339839