Molecule SMILES: c1nc2c(o1)OCC2
Rotational constants A, B, C (GHz): 4.89945, 2.1736, 1.5346
Dipole moment mu (Debye): 1.7415
Isotropic polarizability alpha (Bohr^3): 58.73
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 762.2774
Zero-point vibrational energy (Hartree): 0.098228
Internal energy at 0 K (Hartree): -398.608832
Internal energy at 298.15 K (Hartree): -398.602825
Enthalpy at 298.15 K (Hartree): -398.601881
Free energy at 298.15 K (Hartree): -398.639818
Heat capacity at 298.15 K (cal/mol K): 21.954
Atomization energy at 0 K (kcal/mol): -1355.7884152921
Atomization energy at 298.15 K (kcal/mol): -1363.573291946
Atomization enthalpy at 298.15 K (kcal/mol): -1370.684851443
Atomization free energy at 298.15 K (kcal/mol): -1267.967903233