Molecule SMILES: CC1C2CN(C2)C1C#N
Rotational constants A, B, C (GHz): 2.66902, 1.63583, 1.27093
Dipole moment mu (Debye): 4.7099
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1039.68
Zero-point vibrational energy (Hartree): 0.161758
Internal energy at 0 K (Hartree): -382.049657
Internal energy at 298.15 K (Hartree): -382.04195
Enthalpy at 298.15 K (Hartree): -382.041006
Free energy at 298.15 K (Hartree): -382.081652
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1852.2816937091
Atomization energy at 298.15 K (kcal/mol): -1864.332376545
Atomization enthalpy at 298.15 K (kcal/mol): -1875.001284563
Atomization free energy at 298.15 K (kcal/mol): -1722.7437558211