Molecule SMILES: CC12CC3(C#N)C1CC23
Rotational constants A, B, C (GHz): 3.83754, 1.31785, 1.12521
Dipole moment mu (Debye): 4.589
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1104.2431
Zero-point vibrational energy (Hartree): 0.147918
Internal energy at 0 K (Hartree): -364.76449
Internal energy at 298.15 K (Hartree): -364.756718
Enthalpy at 298.15 K (Hartree): -364.755774
Free energy at 298.15 K (Hartree): -364.796464
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1822.2836259641
Atomization energy at 298.15 K (kcal/mol): -1833.40559548
Atomization enthalpy at 298.15 K (kcal/mol): -1843.481507493
Atomization free energy at 298.15 K (kcal/mol): -1699.7260981921