Molecule SMILES: NC1(CCC11CC1)C#N
Rotational constants A, B, C (GHz): 2.16747, 1.59242, 1.30876
Dipole moment mu (Debye): 2.9623
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1081.8163
Zero-point vibrational energy (Hartree): 0.159727
Internal energy at 0 K (Hartree): -382.054987
Internal energy at 298.15 K (Hartree): -382.046187
Enthalpy at 298.15 K (Hartree): -382.045242
Free energy at 298.15 K (Hartree): -382.08818
Heat capacity at 298.15 K (cal/mol K): 33.79
Atomization energy at 0 K (kcal/mol): -1855.626316679
Atomization energy at 298.15 K (kcal/mol): -1866.991132178
Atomization enthalpy at 298.15 K (kcal/mol): -1877.659412687
Atomization free energy at 298.15 K (kcal/mol): -1726.8401345731