Molecule SMILES: CN(C)CC(CO)C#N
Rotational constants A, B, C (GHz): 2.67721, 0.93152, 0.73123
Dipole moment mu (Debye): 3.3762
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1576.2947
Zero-point vibrational energy (Hartree): 0.180863
Internal energy at 0 K (Hartree): -420.398674
Internal energy at 298.15 K (Hartree): -420.387936
Enthalpy at 298.15 K (Hartree): -420.386992
Free energy at 298.15 K (Hartree): -420.435119
Heat capacity at 298.15 K (cal/mol K): 37.923
Atomization energy at 0 K (kcal/mol): -1934.2745296851
Atomization energy at 298.15 K (kcal/mol): -1946.1997107211
Atomization enthalpy at 298.15 K (kcal/mol): -1958.054610749
Atomization free energy at 298.15 K (kcal/mol): -1793.902021403