Molecule SMILES: CC1(C#N)C2CCC12
Rotational constants A, B, C (GHz): 4.32767, 1.57301, 1.41659
Dipole moment mu (Debye): 4.3722
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 924.4514
Zero-point vibrational energy (Hartree): 0.14296
Internal energy at 0 K (Hartree): -326.715781
Internal energy at 298.15 K (Hartree): -326.708324
Enthalpy at 298.15 K (Hartree): -326.707379
Free energy at 298.15 K (Hartree): -326.747164
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1695.566341031
Atomization energy at 298.15 K (kcal/mol): -1705.996795629
Atomization enthalpy at 298.15 K (kcal/mol): -1715.479711637
Atomization free energy at 298.15 K (kcal/mol): -1581.765073845