Molecule SMILES: CC1NC2(CC1C2)C#N
Rotational constants A, B, C (GHz): 3.55953, 1.23132, 1.10975
Dipole moment mu (Debye): 4.5812
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1150.2351
Zero-point vibrational energy (Hartree): 0.161599
Internal energy at 0 K (Hartree): -382.065858
Internal energy at 298.15 K (Hartree): -382.058033
Enthalpy at 298.15 K (Hartree): -382.057089
Free energy at 298.15 K (Hartree): -382.097909
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1862.447967018
Atomization energy at 298.15 K (kcal/mol): -1874.4246037921
Atomization enthalpy at 298.15 K (kcal/mol): -1885.09351181
Atomization free energy at 298.15 K (kcal/mol): -1732.9451696341