Molecule SMILES: O=C1OCCCC2CN12
Rotational constants A, B, C (GHz): 2.24125, 2.02142, 1.22964
Dipole moment mu (Debye): 4.4283
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1022.5549
Zero-point vibrational energy (Hartree): 0.149689
Internal energy at 0 K (Hartree): -439.099321
Internal energy at 298.15 K (Hartree): -439.09174
Enthalpy at 298.15 K (Hartree): -439.090796
Free energy at 298.15 K (Hartree): -439.131544
Heat capacity at 298.15 K (cal/mol K): 29.231
Atomization energy at 0 K (kcal/mol): -1759.041386417
Atomization energy at 298.15 K (kcal/mol): -1770.2819551341
Atomization enthalpy at 298.15 K (kcal/mol): -1780.357867147
Atomization free energy at 298.15 K (kcal/mol): -1636.128061042