Molecule SMILES: CC1(C)C2CC(CO)N12
Rotational constants A, B, C (GHz): 2.45723, 1.29019, 1.12333
Dipole moment mu (Debye): 2.6373
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1229.3456
Zero-point vibrational energy (Hartree): 0.193532
Internal energy at 0 K (Hartree): -404.299082
Internal energy at 298.15 K (Hartree): -404.289602
Enthalpy at 298.15 K (Hartree): -404.288658
Free energy at 298.15 K (Hartree): -404.332934
Heat capacity at 298.15 K (cal/mol K): 36.587
Atomization energy at 0 K (kcal/mol): -2020.3838247011
Atomization energy at 298.15 K (kcal/mol): -2033.9875923121
Atomization enthalpy at 298.15 K (kcal/mol): -2046.435488345
Atomization free energy at 298.15 K (kcal/mol): -1872.0068116151