Molecule SMILES: CN1CC11CC2C(O)C12
Rotational constants A, B, C (GHz): 2.77681, 1.50984, 1.27367
Dipole moment mu (Debye): 1.3278
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1075.9031
Zero-point vibrational energy (Hartree): 0.170365
Internal energy at 0 K (Hartree): -403.079055
Internal energy at 298.15 K (Hartree): -403.070418
Enthalpy at 298.15 K (Hartree): -403.069474
Free energy at 298.15 K (Hartree): -403.112092
Heat capacity at 298.15 K (cal/mol K): 33.51
Atomization energy at 0 K (kcal/mol): -1882.657521872
Atomization energy at 298.15 K (kcal/mol): -1895.0131740821
Atomization enthalpy at 298.15 K (kcal/mol): -1906.275078105
Atomization free energy at 298.15 K (kcal/mol): -1747.1400507231