Molecule SMILES: OCCC1N2CC1(O)C2
Rotational constants A, B, C (GHz): 3.43046, 0.91952, 0.83043
Dipole moment mu (Debye): 1.4524
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1431.6241
Zero-point vibrational energy (Hartree): 0.170554
Internal energy at 0 K (Hartree): -440.196336
Internal energy at 298.15 K (Hartree): -440.187213
Enthalpy at 298.15 K (Hartree): -440.186268
Free energy at 298.15 K (Hartree): -440.230863
Heat capacity at 298.15 K (cal/mol K): 34.144
Atomization energy at 0 K (kcal/mol): -1819.576552138
Atomization energy at 298.15 K (kcal/mol): -1831.6266074651
Atomization enthalpy at 298.15 K (kcal/mol): -1842.887883979
Atomization free energy at 298.15 K (kcal/mol): -1684.7380457271