Molecule SMILES: C1CC2(C1)C1C3C2CN13
Rotational constants A, B, C (GHz): 3.87644, 1.42772, 1.31838
Dipole moment mu (Debye): 1.7905
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1036.8814
Zero-point vibrational energy (Hartree): 0.172927
Internal energy at 0 K (Hartree): -365.930113
Internal energy at 298.15 K (Hartree): -365.923038
Enthalpy at 298.15 K (Hartree): -365.922094
Free energy at 298.15 K (Hartree): -365.96149
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1925.8709291571
Atomization energy at 298.15 K (kcal/mol): -1939.2073779341
Atomization enthalpy at 298.15 K (kcal/mol): -1950.469281957
Atomization free energy at 298.15 K (kcal/mol): -1789.5678167401