Molecule SMILES: CN1CCC1(C)CC#N
Rotational constants A, B, C (GHz): 2.47485, 1.31702, 1.12374
Dipole moment mu (Debye): 3.8634
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1197.3292
Zero-point vibrational energy (Hartree): 0.181396
Internal energy at 0 K (Hartree): -383.268722
Internal energy at 298.15 K (Hartree): -383.25903
Enthalpy at 298.15 K (Hartree): -383.258085
Free energy at 298.15 K (Hartree): -383.302857
Heat capacity at 298.15 K (cal/mol K): 36.122
Atomization energy at 0 K (kcal/mol): -1989.4043328801
Atomization energy at 298.15 K (kcal/mol): -2001.9865158391
Atomization enthalpy at 298.15 K (kcal/mol): -2013.840788358
Atomization free energy at 298.15 K (kcal/mol): -1847.8383024801