Molecule SMILES: c1nc2c(o1)CCO2
Rotational constants A, B, C (GHz): 4.90592, 2.17141, 1.53612
Dipole moment mu (Debye): 2.8712
Isotropic polarizability alpha (Bohr^3): 58.91
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 761.3428
Zero-point vibrational energy (Hartree): 0.098458
Internal energy at 0 K (Hartree): -398.608563
Internal energy at 298.15 K (Hartree): -398.602658
Enthalpy at 298.15 K (Hartree): -398.601714
Free energy at 298.15 K (Hartree): -398.639002
Heat capacity at 298.15 K (cal/mol K): 21.714
Atomization energy at 0 K (kcal/mol): -1355.6196153711
Atomization energy at 298.15 K (kcal/mol): -1363.4684979431
Atomization enthalpy at 298.15 K (kcal/mol): -1370.58005744
Atomization free energy at 298.15 K (kcal/mol): -1267.4558558891