Molecule SMILES: CC1(C)N2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.31169, 1.49472, 1.32577
Dipole moment mu (Debye): 2.522
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1084.8158
Zero-point vibrational energy (Hartree): 0.15924
Internal energy at 0 K (Hartree): -382.006224
Internal energy at 298.15 K (Hartree): -381.99744
Enthalpy at 298.15 K (Hartree): -381.996496
Free energy at 298.15 K (Hartree): -382.039723
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1825.027095312
Atomization energy at 298.15 K (kcal/mol): -1836.401950955
Atomization enthalpy at 298.15 K (kcal/mol): -1847.070858973
Atomization free energy at 298.15 K (kcal/mol): -1696.43293096