Molecule SMILES: CN(C)C(CO)C#N
Rotational constants A, B, C (GHz): 2.32669, 1.93804, 1.25463
Dipole moment mu (Debye): 4.7357
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1013.7067
Zero-point vibrational energy (Hartree): 0.152666
Internal energy at 0 K (Hartree): -381.108212
Internal energy at 298.15 K (Hartree): -381.099011
Enthalpy at 298.15 K (Hartree): -381.098067
Free energy at 298.15 K (Hartree): -381.142312
Heat capacity at 298.15 K (cal/mol K): 32.682
Atomization energy at 0 K (kcal/mol): -1656.197681389
Atomization energy at 298.15 K (kcal/mol): -1666.4210580171
Atomization enthalpy at 298.15 K (kcal/mol): -1676.497597539
Atomization free energy at 298.15 K (kcal/mol): -1536.851744679