Molecule SMILES: CN(C)C(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.10551, 1.29855, 0.98751
Dipole moment mu (Debye): 3.4125
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1313.4457
Zero-point vibrational energy (Hartree): 0.181544
Internal energy at 0 K (Hartree): -383.253626
Internal energy at 298.15 K (Hartree): -383.243546
Enthalpy at 298.15 K (Hartree): -383.242602
Free energy at 298.15 K (Hartree): -383.288984
Heat capacity at 298.15 K (cal/mol K): 36.488
Atomization energy at 0 K (kcal/mol): -1979.931457016
Atomization energy at 298.15 K (kcal/mol): -1992.270166483
Atomization enthalpy at 298.15 K (kcal/mol): -2004.125066511
Atomization free energy at 298.15 K (kcal/mol): -1839.1328701231