Molecule SMILES: CC1CC2CC2(C1)C#N
Rotational constants A, B, C (GHz): 3.18134, 1.16311, 0.98944
Dipole moment mu (Debye): 4.452
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1259.864
Zero-point vibrational energy (Hartree): 0.172571
Internal energy at 0 K (Hartree): -366.039133
Internal energy at 298.15 K (Hartree): -366.030743
Enthalpy at 298.15 K (Hartree): -366.029799
Free energy at 298.15 K (Hartree): -366.07205
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1994.2819603371
Atomization energy at 298.15 K (kcal/mol): -2006.7932347791
Atomization enthalpy at 298.15 K (kcal/mol): -2018.055138802
Atomization free energy at 298.15 K (kcal/mol): -1858.9452117801