Molecule SMILES: C1CC23C4CC2(C4)CN13
Rotational constants A, B, C (GHz): 3.29071, 1.78778, 1.51419
Dipole moment mu (Debye): 1.4992
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 947.1157
Zero-point vibrational energy (Hartree): 0.172913
Internal energy at 0 K (Hartree): -365.858169
Internal energy at 298.15 K (Hartree): -365.851424
Enthalpy at 298.15 K (Hartree): -365.85048
Free energy at 298.15 K (Hartree): -365.88876
Heat capacity at 298.15 K (cal/mol K): 29.107
Atomization energy at 0 K (kcal/mol): -1880.725421661
Atomization energy at 298.15 K (kcal/mol): -1894.2689484081
Atomization enthalpy at 298.15 K (kcal/mol): -1905.530852431
Atomization free energy at 298.15 K (kcal/mol): -1743.9290871701