Molecule SMILES: CC(O)C1CN2CC12
Rotational constants A, B, C (GHz): 3.96523, 1.47817, 1.23839
Dipole moment mu (Debye): 1.7079
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1023.4186
Zero-point vibrational energy (Hartree): 0.165312
Internal energy at 0 K (Hartree): -365.010549
Internal energy at 298.15 K (Hartree): -365.002407
Enthalpy at 298.15 K (Hartree): -365.001463
Free energy at 298.15 K (Hartree): -365.043072
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -1743.5174412661
Atomization energy at 298.15 K (kcal/mol): -1755.294530178
Atomization enthalpy at 298.15 K (kcal/mol): -1765.964065705
Atomization free energy at 298.15 K (kcal/mol): -1616.804548896