Molecule SMILES: CN1C2CC2C1(C)C#N
Rotational constants A, B, C (GHz): 2.44813, 1.47005, 1.32382
Dipole moment mu (Debye): 4.5424
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1081.8052
Zero-point vibrational energy (Hartree): 0.158251
Internal energy at 0 K (Hartree): -382.035652
Internal energy at 298.15 K (Hartree): -382.026756
Enthalpy at 298.15 K (Hartree): -382.025812
Free energy at 298.15 K (Hartree): -382.068691
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1843.4934301641
Atomization energy at 298.15 K (kcal/mol): -1854.798004799
Atomization enthalpy at 298.15 K (kcal/mol): -1865.466912817
Atomization free energy at 298.15 K (kcal/mol): -1714.610611672