Molecule SMILES: CC1N2CC(CO)C12C
Rotational constants A, B, C (GHz): 2.2229, 1.26452, 1.083
Dipole moment mu (Debye): 2.7741
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1272.2791
Zero-point vibrational energy (Hartree): 0.193043
Internal energy at 0 K (Hartree): -404.300489
Internal energy at 298.15 K (Hartree): -404.290548
Enthalpy at 298.15 K (Hartree): -404.289604
Free energy at 298.15 K (Hartree): -404.335162
Heat capacity at 298.15 K (cal/mol K): 37.02
Atomization energy at 0 K (kcal/mol): -2021.2667298641
Atomization energy at 298.15 K (kcal/mol): -2034.5812158261
Atomization enthalpy at 298.15 K (kcal/mol): -2047.029111859
Atomization free energy at 298.15 K (kcal/mol): -1873.4049016671