Molecule SMILES: c1c(c2n(n1)CCO2)O
Rotational constants A, B, C (GHz): 3.20111, 1.64632, 1.10626
Dipole moment mu (Debye): 3.8584
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1025.5698
Zero-point vibrational energy (Hartree): 0.115094
Internal energy at 0 K (Hartree): -453.940904
Internal energy at 298.15 K (Hartree): -453.933443
Enthalpy at 298.15 K (Hartree): -453.932499
Free energy at 298.15 K (Hartree): -453.973169
Heat capacity at 298.15 K (cal/mol K): 27.322
Atomization energy at 0 K (kcal/mol): -1511.3717417341
Atomization energy at 298.15 K (kcal/mol): -1520.02132579
Atomization enthalpy at 298.15 K (kcal/mol): -1528.318249788
Atomization free energy at 298.15 K (kcal/mol): -1408.233107476