Molecule SMILES: CC1N2CCC(O)C12C
Rotational constants A, B, C (GHz): 1.79501, 1.74345, 1.53746
Dipole moment mu (Debye): 2.0247
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1091.1969
Zero-point vibrational energy (Hartree): 0.194057
Internal energy at 0 K (Hartree): -404.333585
Internal energy at 298.15 K (Hartree): -404.324082
Enthalpy at 298.15 K (Hartree): -404.323137
Free energy at 298.15 K (Hartree): -404.367404
Heat capacity at 298.15 K (cal/mol K): 36.233
Atomization energy at 0 K (kcal/mol): -2042.0347677281
Atomization energy at 298.15 K (kcal/mol): -2055.624102632
Atomization enthalpy at 298.15 K (kcal/mol): -2068.071371156
Atomization free energy at 298.15 K (kcal/mol): -1893.6370468451