Molecule SMILES: OCCN1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.97836, 0.92689, 0.90357
Dipole moment mu (Debye): 2.2511
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1330.9467
Zero-point vibrational energy (Hartree): 0.146881
Internal energy at 0 K (Hartree): -439.042858
Internal energy at 298.15 K (Hartree): -439.034394
Enthalpy at 298.15 K (Hartree): -439.03345
Free energy at 298.15 K (Hartree): -439.076913
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1723.6103457501
Atomization energy at 298.15 K (kcal/mol): -1734.29682402
Atomization enthalpy at 298.15 K (kcal/mol): -1744.372736033
Atomization free energy at 298.15 K (kcal/mol): -1601.846616863