Molecule SMILES: CC1(C#N)C2CCCC12
Rotational constants A, B, C (GHz): 3.37903, 1.1616, 1.1375
Dipole moment mu (Debye): 4.64
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1180.3848
Zero-point vibrational energy (Hartree): 0.172683
Internal energy at 0 K (Hartree): -366.036527
Internal energy at 298.15 K (Hartree): -366.027907
Enthalpy at 298.15 K (Hartree): -366.026963
Free energy at 298.15 K (Hartree): -366.069694
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1992.646671883
Atomization energy at 298.15 K (kcal/mol): -2005.0136192551
Atomization enthalpy at 298.15 K (kcal/mol): -2016.275523278
Atomization free energy at 298.15 K (kcal/mol): -1857.4668005761