Molecule SMILES: CC12CC1(C#N)C1CC21
Rotational constants A, B, C (GHz): 2.38119, 1.64793, 1.34439
Dipole moment mu (Debye): 4.4869
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1034.5586
Zero-point vibrational energy (Hartree): 0.148189
Internal energy at 0 K (Hartree): -364.793642
Internal energy at 298.15 K (Hartree): -364.785659
Enthalpy at 298.15 K (Hartree): -364.784714
Free energy at 298.15 K (Hartree): -364.825905
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1840.576768332
Atomization energy at 298.15 K (kcal/mol): -1851.5663334491
Atomization enthalpy at 298.15 K (kcal/mol): -1861.641617953
Atomization free energy at 298.15 K (kcal/mol): -1718.200590661