Molecule SMILES: NC1(CC2CC12)C#N
Rotational constants A, B, C (GHz): 3.85499, 1.72194, 1.54062
Dipole moment mu (Debye): 2.9298
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 867.6635
Zero-point vibrational energy (Hartree): 0.131675
Internal energy at 0 K (Hartree): -342.761235
Internal energy at 298.15 K (Hartree): -342.75387
Enthalpy at 298.15 K (Hartree): -342.752926
Free energy at 298.15 K (Hartree): -342.792545
Heat capacity at 298.15 K (cal/mol K): 28.267
Atomization energy at 0 K (kcal/mol): -1575.484963773
Atomization energy at 298.15 K (kcal/mol): -1585.0839689461
Atomization enthalpy at 298.15 K (kcal/mol): -1593.974516458
Atomization free energy at 298.15 K (kcal/mol): -1468.015262397