Molecule SMILES: CN1CC2CC12C#N
Rotational constants A, B, C (GHz): 3.27339, 1.88999, 1.49593
Dipole moment mu (Debye): 4.587
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 882.453
Zero-point vibrational energy (Hartree): 0.130772
Internal energy at 0 K (Hartree): -342.749994
Internal energy at 298.15 K (Hartree): -342.742567
Enthalpy at 298.15 K (Hartree): -342.741623
Free energy at 298.15 K (Hartree): -342.781505
Heat capacity at 298.15 K (cal/mol K): 27.84
Atomization energy at 0 K (kcal/mol): -1568.431135104
Atomization energy at 298.15 K (kcal/mol): -1577.9912347191
Atomization enthalpy at 298.15 K (kcal/mol): -1586.881782231
Atomization free energy at 298.15 K (kcal/mol): -1461.087563037