Molecule SMILES: CC1(C)C2N3CC3C12O
Rotational constants A, B, C (GHz): 2.42814, 1.70458, 1.29812
Dipole moment mu (Debye): 2.7522
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1062.3966
Zero-point vibrational energy (Hartree): 0.169135
Internal energy at 0 K (Hartree): -403.045303
Internal energy at 298.15 K (Hartree): -403.036447
Enthalpy at 298.15 K (Hartree): -403.035503
Free energy at 298.15 K (Hartree): -403.077918
Heat capacity at 298.15 K (cal/mol K): 35.067
Atomization energy at 0 K (kcal/mol): -1861.477838104
Atomization energy at 298.15 K (kcal/mol): -1873.6960658431
Atomization enthalpy at 298.15 K (kcal/mol): -1884.957969866
Atomization free energy at 298.15 K (kcal/mol): -1725.695558157