Molecule SMILES: CC(C#N)N(C)C
Rotational constants A, B, C (GHz): 3.94854, 1.91568, 1.64767
Dipole moment mu (Debye): 4.1669
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 833.0949
Zero-point vibrational energy (Hartree): 0.147068
Internal energy at 0 K (Hartree): -305.897998
Internal energy at 298.15 K (Hartree): -305.889567
Enthalpy at 298.15 K (Hartree): -305.888623
Free energy at 298.15 K (Hartree): -305.930279
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1564.810408174
Atomization energy at 298.15 K (kcal/mol): -1574.628413988
Atomization enthalpy at 298.15 K (kcal/mol): -1584.112585014
Atomization free energy at 298.15 K (kcal/mol): -1453.70617467