Molecule SMILES: OCC1C2C(O)CN12
Rotational constants A, B, C (GHz): 3.38333, 1.62766, 1.41541
Dipole moment mu (Debye): 2.6864
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 928.4174
Zero-point vibrational energy (Hartree): 0.142216
Internal energy at 0 K (Hartree): -400.93146
Internal energy at 298.15 K (Hartree): -400.923547
Enthalpy at 298.15 K (Hartree): -400.922603
Free energy at 298.15 K (Hartree): -400.963792
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1557.5551491161
Atomization energy at 298.15 K (kcal/mol): -1567.698204592
Atomization enthalpy at 298.15 K (kcal/mol): -1577.181748109
Atomization free energy at 298.15 K (kcal/mol): -1443.8373406271