Molecule SMILES: NC1(CCC2CC12)C#N
Rotational constants A, B, C (GHz): 2.569, 1.47153, 1.31655
Dipole moment mu (Debye): 2.9104
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1065.0426
Zero-point vibrational energy (Hartree): 0.161642
Internal energy at 0 K (Hartree): -382.081812
Internal energy at 298.15 K (Hartree): -382.073612
Enthalpy at 298.15 K (Hartree): -382.072668
Free energy at 298.15 K (Hartree): -382.114248
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1872.459245604
Atomization energy at 298.15 K (kcal/mol): -1884.2005665031
Atomization enthalpy at 298.15 K (kcal/mol): -1894.869474521
Atomization free energy at 298.15 K (kcal/mol): -1743.198039185