Molecule SMILES: CN1CC2CCC12C#N
Rotational constants A, B, C (GHz): 2.20869, 1.74341, 1.25286
Dipole moment mu (Debye): 3.5492
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1076.3764
Zero-point vibrational energy (Hartree): 0.159737
Internal energy at 0 K (Hartree): -382.0453
Internal energy at 298.15 K (Hartree): -382.036814
Enthalpy at 298.15 K (Hartree): -382.03587
Free energy at 298.15 K (Hartree): -382.078271
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1849.547636996
Atomization energy at 298.15 K (kcal/mol): -1861.1094903211
Atomization enthalpy at 298.15 K (kcal/mol): -1871.778398339
Atomization free energy at 298.15 K (kcal/mol): -1720.622147892