Molecule SMILES: OCCC1C(O)C2CN12
Rotational constants A, B, C (GHz): 2.98623, 1.0084, 0.87389
Dipole moment mu (Debye): 1.1967
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1373.4146
Zero-point vibrational energy (Hartree): 0.170379
Internal energy at 0 K (Hartree): -440.222142
Internal energy at 298.15 K (Hartree): -440.212789
Enthalpy at 298.15 K (Hartree): -440.211844
Free energy at 298.15 K (Hartree): -440.256875
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1835.7700493921
Atomization energy at 298.15 K (kcal/mol): -1847.6757776491
Atomization enthalpy at 298.15 K (kcal/mol): -1858.937054163
Atomization free energy at 298.15 K (kcal/mol): -1701.060809835