Molecule SMILES: c1c[nH]c2c1OCC2
Rotational constants A, B, C (GHz): 4.77607, 2.07447, 1.47791
Dipole moment mu (Debye): 2.9135
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 812.2066
Zero-point vibrational energy (Hartree): 0.122238
Internal energy at 0 K (Hartree): -362.683894
Internal energy at 298.15 K (Hartree): -362.677562
Enthalpy at 298.15 K (Hartree): -362.676618
Free energy at 298.15 K (Hartree): -362.714264
Heat capacity at 298.15 K (cal/mol K): 24.551
Atomization energy at 0 K (kcal/mol): -1539.2237286991
Atomization energy at 298.15 K (kcal/mol): -1548.5823979251
Atomization enthalpy at 298.15 K (kcal/mol): -1556.879949432
Atomization free energy at 298.15 K (kcal/mol): -1437.9017329961