Molecule SMILES: CCC(C)(NC)C#N
Rotational constants A, B, C (GHz): 2.59765, 1.62434, 1.31241
Dipole moment mu (Debye): 4.2609
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1065.4225
Zero-point vibrational energy (Hartree): 0.175479
Internal energy at 0 K (Hartree): -345.194094
Internal energy at 298.15 K (Hartree): -345.184232
Enthalpy at 298.15 K (Hartree): -345.183288
Free energy at 298.15 K (Hartree): -345.228178
Heat capacity at 298.15 K (cal/mol K): 35.678
Atomization energy at 0 K (kcal/mol): -1846.422642176
Atomization energy at 298.15 K (kcal/mol): -1858.0089683521
Atomization enthalpy at 298.15 K (kcal/mol): -1869.271499884
Atomization free energy at 298.15 K (kcal/mol): -1713.9517272221