Molecule SMILES: Cc1nc2c(o1)CCO2
Rotational constants A, B, C (GHz): 4.76499, 1.26245, 1.01819
Dipole moment mu (Debye): 2.5493
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1142.6335
Zero-point vibrational energy (Hartree): 0.125767
Internal energy at 0 K (Hartree): -437.909788
Internal energy at 298.15 K (Hartree): -437.902073
Enthalpy at 298.15 K (Hartree): -437.901129
Free energy at 298.15 K (Hartree): -437.942635
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1640.4503430341
Atomization energy at 298.15 K (kcal/mol): -1649.829720057
Atomization enthalpy at 298.15 K (kcal/mol): -1658.71964006
Atomization free energy at 298.15 K (kcal/mol): -1531.299545047