Molecule SMILES: CCC(CN(C)C)C#N
Rotational constants A, B, C (GHz): 2.58933, 0.93926, 0.72978
Dipole moment mu (Debye): 3.7373
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1637.3564
Zero-point vibrational energy (Hartree): 0.204078
Internal energy at 0 K (Hartree): -384.477204
Internal energy at 298.15 K (Hartree): -384.466078
Enthalpy at 298.15 K (Hartree): -384.465133
Free energy at 298.15 K (Hartree): -384.514677
Heat capacity at 298.15 K (cal/mol K): 39.404
Atomization energy at 0 K (kcal/mol): -2119.886044304
Atomization energy at 298.15 K (kcal/mol): -2133.345484845
Atomization enthalpy at 298.15 K (kcal/mol): -2146.385749374
Atomization free energy at 298.15 K (kcal/mol): -1967.043677174