Molecule SMILES: OCCC12CN1CC2
Rotational constants A, B, C (GHz): 5.2923, 1.09902, 1.02757
Dipole moment mu (Debye): 2.8278
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1182.6115
Zero-point vibrational energy (Hartree): 0.165697
Internal energy at 0 K (Hartree): -365.010262
Internal energy at 298.15 K (Hartree): -365.002047
Enthalpy at 298.15 K (Hartree): -365.001103
Free energy at 298.15 K (Hartree): -365.04332
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1743.3373461831
Atomization energy at 298.15 K (kcal/mol): -1755.0686269381
Atomization enthalpy at 298.15 K (kcal/mol): -1765.738162465
Atomization free energy at 298.15 K (kcal/mol): -1616.9601711281