Molecule SMILES: CN1CC2(C)CC12C#N
Rotational constants A, B, C (GHz): 1.91489, 1.82366, 1.1444
Dipole moment mu (Debye): 4.6487
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1140.9845
Zero-point vibrational energy (Hartree): 0.158342
Internal energy at 0 K (Hartree): -382.046001
Internal energy at 298.15 K (Hartree): -382.036943
Enthalpy at 298.15 K (Hartree): -382.035998
Free energy at 298.15 K (Hartree): -382.079437
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1849.987520805
Atomization energy at 298.15 K (kcal/mol): -1861.1904389821
Atomization enthalpy at 298.15 K (kcal/mol): -1871.858719491
Atomization free energy at 298.15 K (kcal/mol): -1721.353823386