Molecule SMILES: CCC1(C)CN1CC#N
Rotational constants A, B, C (GHz): 2.93204, 0.95179, 0.81929
Dipole moment mu (Debye): 4.882
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1471.6919
Zero-point vibrational energy (Hartree): 0.180796
Internal energy at 0 K (Hartree): -383.258689
Internal energy at 298.15 K (Hartree): -383.248563
Enthalpy at 298.15 K (Hartree): -383.247619
Free energy at 298.15 K (Hartree): -383.29401
Heat capacity at 298.15 K (cal/mol K): 36.947
Atomization energy at 0 K (kcal/mol): -1983.108535083
Atomization energy at 298.15 K (kcal/mol): -1995.4183791361
Atomization enthalpy at 298.15 K (kcal/mol): -2007.273279164
Atomization free energy at 298.15 K (kcal/mol): -1842.2867303571