Molecule SMILES: CCC(C)C(NC)C#N
Rotational constants A, B, C (GHz): 2.42365, 0.96683, 0.84222
Dipole moment mu (Debye): 4.2276
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1540.1849
Zero-point vibrational energy (Hartree): 0.204349
Internal energy at 0 K (Hartree): -384.482049
Internal energy at 298.15 K (Hartree): -384.470885
Enthalpy at 298.15 K (Hartree): -384.469941
Free energy at 298.15 K (Hartree): -384.518469
Heat capacity at 298.15 K (cal/mol K): 39.867
Atomization energy at 0 K (kcal/mol): -2122.9263254091
Atomization energy at 298.15 K (kcal/mol): -2136.3619206081
Atomization enthalpy at 298.15 K (kcal/mol): -2149.402812646
Atomization free energy at 298.15 K (kcal/mol): -1969.423191302