Molecule SMILES: CC12CCC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.2304, 1.48427, 1.43933
Dipole moment mu (Debye): 4.2215
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1080.2858
Zero-point vibrational energy (Hartree): 0.171346
Internal energy at 0 K (Hartree): -366.01718
Internal energy at 298.15 K (Hartree): -366.008467
Enthalpy at 298.15 K (Hartree): -366.007523
Free energy at 298.15 K (Hartree): -366.050843
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1980.5062552601
Atomization energy at 298.15 K (kcal/mol): -1992.8148442951
Atomization enthalpy at 298.15 K (kcal/mol): -2004.076748318
Atomization free energy at 298.15 K (kcal/mol): -1845.6376284171