Molecule SMILES: Cc1nc2c(o1)OCC2
Rotational constants A, B, C (GHz): 4.74727, 1.26326, 1.01678
Dipole moment mu (Debye): 1.0178
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1144.4942
Zero-point vibrational energy (Hartree): 0.125621
Internal energy at 0 K (Hartree): -437.909706
Internal energy at 298.15 K (Hartree): -437.901893
Enthalpy at 298.15 K (Hartree): -437.900949
Free energy at 298.15 K (Hartree): -437.94332
Heat capacity at 298.15 K (cal/mol K): 28.011
Atomization energy at 0 K (kcal/mol): -1640.3988872961
Atomization energy at 298.15 K (kcal/mol): -1649.716768437
Atomization enthalpy at 298.15 K (kcal/mol): -1658.60668844
Atomization free energy at 298.15 K (kcal/mol): -1531.729388712