Molecule SMILES: CCN1CC2(O)CC12
Rotational constants A, B, C (GHz): 5.18323, 1.29299, 1.16312
Dipole moment mu (Debye): 1.9205
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1081.1803
Zero-point vibrational energy (Hartree): 0.164445
Internal energy at 0 K (Hartree): -365.008695
Internal energy at 298.15 K (Hartree): -365.000448
Enthalpy at 298.15 K (Hartree): -364.999504
Free energy at 298.15 K (Hartree): -365.041028
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1742.35403958
Atomization energy at 298.15 K (kcal/mol): -1754.065240047
Atomization enthalpy at 298.15 K (kcal/mol): -1764.734775574
Atomization free energy at 298.15 K (kcal/mol): -1615.5219205