Molecule SMILES: CC12CCC1C(C2)C#N
Rotational constants A, B, C (GHz): 2.99412, 1.20345, 1.03311
Dipole moment mu (Debye): 4.3961
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1227.0209
Zero-point vibrational energy (Hartree): 0.17151
Internal energy at 0 K (Hartree): -366.012387
Internal energy at 298.15 K (Hartree): -366.003839
Enthalpy at 298.15 K (Hartree): -366.002895
Free energy at 298.15 K (Hartree): -366.045858
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1977.498604623
Atomization energy at 298.15 K (kcal/mol): -1989.9107326431
Atomization enthalpy at 298.15 K (kcal/mol): -2001.172636666
Atomization free energy at 298.15 K (kcal/mol): -1842.5094960521