Molecule SMILES: CC12C3CC1CC(=O)N23
Rotational constants A, B, C (GHz): 2.74215, 1.6418, 1.49554
Dipole moment mu (Debye): 4.2698
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 976.6364
Zero-point vibrational energy (Hartree): 0.148552
Internal energy at 0 K (Hartree): -401.948783
Internal energy at 298.15 K (Hartree): -401.941385
Enthalpy at 298.15 K (Hartree): -401.94044
Free energy at 298.15 K (Hartree): -401.980409
Heat capacity at 298.15 K (cal/mol K): 29.476
Atomization energy at 0 K (kcal/mol): -1801.2532893381
Atomization energy at 298.15 K (kcal/mol): -1812.6093197111
Atomization enthalpy at 298.15 K (kcal/mol): -1822.684604215
Atomization free energy at 298.15 K (kcal/mol): -1678.2213647621