Molecule SMILES: CN1CC2CC2(C1)C#N
Rotational constants A, B, C (GHz): 3.61886, 1.17168, 1.0612
Dipole moment mu (Debye): 4.4385
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1186.3495
Zero-point vibrational energy (Hartree): 0.160607
Internal energy at 0 K (Hartree): -382.070057
Internal energy at 298.15 K (Hartree): -382.061518
Enthalpy at 298.15 K (Hartree): -382.060574
Free energy at 298.15 K (Hartree): -382.103338
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1865.0828773091
Atomization energy at 298.15 K (kcal/mol): -1876.611472657
Atomization enthalpy at 298.15 K (kcal/mol): -1887.280380675
Atomization free energy at 298.15 K (kcal/mol): -1736.351915995