Molecule SMILES: O=CC(=O)C1CN2CC12
Rotational constants A, B, C (GHz): 3.02674, 1.27543, 1.10148
Dipole moment mu (Debye): 0.4641
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.14
Electronic spatial extent r2 (Bohr^2): 1113.4323
Zero-point vibrational energy (Hartree): 0.123198
Internal energy at 0 K (Hartree): -437.847072
Internal energy at 298.15 K (Hartree): -437.838925
Enthalpy at 298.15 K (Hartree): -437.837981
Free energy at 298.15 K (Hartree): -437.881028
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1601.0954885901
Atomization energy at 298.15 K (kcal/mol): -1610.203781725
Atomization enthalpy at 298.15 K (kcal/mol): -1619.093701728
Atomization free energy at 298.15 K (kcal/mol): -1492.6405980841