Molecule SMILES: c1c(c2c(o1)OCC2)N
Rotational constants A, B, C (GHz): 3.20316, 1.55248, 1.06207
Dipole moment mu (Debye): 2.8328
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1078.482
Zero-point vibrational energy (Hartree): 0.126666
Internal energy at 0 K (Hartree): -437.892658
Internal energy at 298.15 K (Hartree): -437.885009
Enthalpy at 298.15 K (Hartree): -437.884064
Free energy at 298.15 K (Hartree): -437.924892
Heat capacity at 298.15 K (cal/mol K): 29.028
Atomization energy at 0 K (kcal/mol): -1629.701113864
Atomization energy at 298.15 K (kcal/mol): -1639.121906481
Atomization enthalpy at 298.15 K (kcal/mol): -1648.011198975
Atomization free energy at 298.15 K (kcal/mol): -1520.16565286