Molecule SMILES: CCC1(CC1)CC#N
Rotational constants A, B, C (GHz): 2.56774, 1.65235, 1.21601
Dipole moment mu (Debye): 3.8915
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1063.1287
Zero-point vibrational energy (Hartree): 0.164975
Internal energy at 0 K (Hartree): -327.93876
Internal energy at 298.15 K (Hartree): -327.930016
Enthalpy at 298.15 K (Hartree): -327.929071
Free energy at 298.15 K (Hartree): -327.972294
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -1835.145050428
Atomization energy at 298.15 K (kcal/mol): -1846.5450064311
Atomization enthalpy at 298.15 K (kcal/mol): -1857.213914449
Atomization free energy at 298.15 K (kcal/mol): -1709.322593329