Molecule SMILES: CC1C2C3C4CC4N2C13
Rotational constants A, B, C (GHz): 4.66011, 1.34221, 1.28146
Dipole moment mu (Debye): 1.4246
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1062.2024
Zero-point vibrational energy (Hartree): 0.173127
Internal energy at 0 K (Hartree): -365.926303
Internal energy at 298.15 K (Hartree): -365.919384
Enthalpy at 298.15 K (Hartree): -365.918439
Free energy at 298.15 K (Hartree): -365.957148
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1923.4801198671
Atomization energy at 298.15 K (kcal/mol): -1936.9144600481
Atomization enthalpy at 298.15 K (kcal/mol): -1948.175736562
Atomization free energy at 298.15 K (kcal/mol): -1786.8431726621