Molecule SMILES: CC1N2CC(C)C12C#N
Rotational constants A, B, C (GHz): 2.13635, 1.4765, 1.21831
Dipole moment mu (Debye): 4.8329
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1143.6379
Zero-point vibrational energy (Hartree): 0.159088
Internal energy at 0 K (Hartree): -382.043665
Internal energy at 298.15 K (Hartree): -382.034692
Enthalpy at 298.15 K (Hartree): -382.033748
Free energy at 298.15 K (Hartree): -382.077052
Heat capacity at 298.15 K (cal/mol K): 33.573
Atomization energy at 0 K (kcal/mol): -1848.521659781
Atomization energy at 298.15 K (kcal/mol): -1859.7779162231
Atomization enthalpy at 298.15 K (kcal/mol): -1870.446824241
Atomization free energy at 298.15 K (kcal/mol): -1719.857214421