Molecule SMILES: CN1CC2(O)CC(=O)C12
Rotational constants A, B, C (GHz): 2.02676, 1.78901, 1.12511
Dipole moment mu (Debye): 3.396
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1113.3761
Zero-point vibrational energy (Hartree): 0.145386
Internal energy at 0 K (Hartree): -439.050273
Internal energy at 298.15 K (Hartree): -439.041487
Enthalpy at 298.15 K (Hartree): -439.040542
Free energy at 298.15 K (Hartree): -439.083659
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1728.263324985
Atomization energy at 298.15 K (kcal/mol): -1738.747745357
Atomization enthalpy at 298.15 K (kcal/mol): -1748.823029861
Atomization free energy at 298.15 K (kcal/mol): -1606.079792577