Molecule SMILES: CCC1(CN1)C(C)C#N
Rotational constants A, B, C (GHz): 2.34824, 1.27603, 1.02266
Dipole moment mu (Debye): 5.4261
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1272.4315
Zero-point vibrational energy (Hartree): 0.181822
Internal energy at 0 K (Hartree): -383.266192
Internal energy at 298.15 K (Hartree): -383.256201
Enthalpy at 298.15 K (Hartree): -383.255257
Free energy at 298.15 K (Hartree): -383.301194
Heat capacity at 298.15 K (cal/mol K): 36.763
Atomization energy at 0 K (kcal/mol): -1987.81673511
Atomization energy at 298.15 K (kcal/mol): -2000.211292878
Atomization enthalpy at 298.15 K (kcal/mol): -2012.066192906
Atomization free energy at 298.15 K (kcal/mol): -1846.794755013