Molecule SMILES: OC1C2OCC1N1CC21
Rotational constants A, B, C (GHz): 2.96073, 1.76585, 1.61178
Dipole moment mu (Debye): 0.9611
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 902.6089
Zero-point vibrational energy (Hartree): 0.151053
Internal energy at 0 K (Hartree): -439.044064
Internal energy at 298.15 K (Hartree): -439.037498
Enthalpy at 298.15 K (Hartree): -439.036554
Free energy at 298.15 K (Hartree): -439.074527
Heat capacity at 298.15 K (cal/mol K): 27.99
Atomization energy at 0 K (kcal/mol): -1724.3671216041
Atomization energy at 298.15 K (kcal/mol): -1736.244611956
Atomization enthalpy at 298.15 K (kcal/mol): -1746.320523969
Atomization free energy at 298.15 K (kcal/mol): -1600.349380389