Molecule SMILES: CCN1C2CC(CO)C12
Rotational constants A, B, C (GHz): 2.76894, 1.04183, 0.9101
Dipole moment mu (Debye): 1.2832
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1399.4392
Zero-point vibrational energy (Hartree): 0.193575
Internal energy at 0 K (Hartree): -404.290803
Internal energy at 298.15 K (Hartree): -404.281222
Enthalpy at 298.15 K (Hartree): -404.280277
Free energy at 298.15 K (Hartree): -404.325617
Heat capacity at 298.15 K (cal/mol K): 35.748
Atomization energy at 0 K (kcal/mol): -2015.18867769
Atomization energy at 298.15 K (kcal/mol): -2028.7290668921
Atomization enthalpy at 298.15 K (kcal/mol): -2041.176335416
Atomization free energy at 298.15 K (kcal/mol): -1867.4153282621