Molecule SMILES: OCC1CN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.72818, 1.30822, 1.02667
Dipole moment mu (Debye): 1.331
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1174.2056
Zero-point vibrational energy (Hartree): 0.147052
Internal energy at 0 K (Hartree): -439.042435
Internal energy at 298.15 K (Hartree): -439.03397
Enthalpy at 298.15 K (Hartree): -439.033026
Free energy at 298.15 K (Hartree): -439.07626
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1723.3449094431
Atomization energy at 298.15 K (kcal/mol): -1734.0307602041
Atomization enthalpy at 298.15 K (kcal/mol): -1744.106672217
Atomization free energy at 298.15 K (kcal/mol): -1601.436853486