Molecule SMILES: CC1CC2(CN2)C11CN1
Rotational constants A, B, C (GHz): 2.42169, 1.54773, 1.13812
Dipole moment mu (Debye): 2.673
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1161.0179
Zero-point vibrational energy (Hartree): 0.18313
Internal energy at 0 K (Hartree): -383.207168
Internal energy at 298.15 K (Hartree): -383.198452
Enthalpy at 298.15 K (Hartree): -383.197508
Free energy at 298.15 K (Hartree): -383.240362
Heat capacity at 298.15 K (cal/mol K): 33.989
Atomization energy at 0 K (kcal/mol): -1950.7786438941
Atomization energy at 298.15 K (kcal/mol): -1963.973275637
Atomization enthalpy at 298.15 K (kcal/mol): -1975.828175665
Atomization free energy at 298.15 K (kcal/mol): -1808.6221275251