Molecule SMILES: CC12CC1C(CC2)C#N
Rotational constants A, B, C (GHz): 2.7421, 1.2618, 1.19092
Dipole moment mu (Debye): 4.0327
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1163.2951
Zero-point vibrational energy (Hartree): 0.172628
Internal energy at 0 K (Hartree): -366.040991
Internal energy at 298.15 K (Hartree): -366.032656
Enthalpy at 298.15 K (Hartree): -366.031711
Free energy at 298.15 K (Hartree): -366.073718
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1995.4478720591
Atomization energy at 298.15 K (kcal/mol): -2007.9936594961
Atomization enthalpy at 298.15 K (kcal/mol): -2019.25493601
Atomization free energy at 298.15 K (kcal/mol): -1859.9918967921