Molecule SMILES: CC(O)C1=CCN2CC12
Rotational constants A, B, C (GHz): 3.11879, 1.17662, 1.06286
Dipole moment mu (Debye): 0.4211
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1227.9673
Zero-point vibrational energy (Hartree): 0.170881
Internal energy at 0 K (Hartree): -403.125624
Internal energy at 298.15 K (Hartree): -403.116792
Enthalpy at 298.15 K (Hartree): -403.115847
Free energy at 298.15 K (Hartree): -403.159359
Heat capacity at 298.15 K (cal/mol K): 33.578
Atomization energy at 0 K (kcal/mol): -1911.8799884931
Atomization energy at 298.15 K (kcal/mol): -1924.113276448
Atomization enthalpy at 298.15 K (kcal/mol): -1935.374552962
Atomization free energy at 298.15 K (kcal/mol): -1776.800518626