Molecule SMILES: CC1CCN2C(CO)C12
Rotational constants A, B, C (GHz): 2.41767, 1.29425, 1.13455
Dipole moment mu (Debye): 2.1115
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1218.5901
Zero-point vibrational energy (Hartree): 0.195654
Internal energy at 0 K (Hartree): -404.323395
Internal energy at 298.15 K (Hartree): -404.31434
Enthalpy at 298.15 K (Hartree): -404.313396
Free energy at 298.15 K (Hartree): -404.357148
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -2035.640451018
Atomization energy at 298.15 K (kcal/mol): -2049.5109099541
Atomization enthalpy at 298.15 K (kcal/mol): -2061.958805987
Atomization free energy at 298.15 K (kcal/mol): -1887.201314541