Molecule SMILES: Cc1nc2c(o1)COC2
Rotational constants A, B, C (GHz): 4.89163, 1.21833, 0.99363
Dipole moment mu (Debye): 1.8316
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1157.9166
Zero-point vibrational energy (Hartree): 0.125637
Internal energy at 0 K (Hartree): -437.907775
Internal energy at 298.15 K (Hartree): -437.900091
Enthalpy at 298.15 K (Hartree): -437.899147
Free energy at 298.15 K (Hartree): -437.94041
Heat capacity at 298.15 K (cal/mol K): 27.746
Atomization energy at 0 K (kcal/mol): -1639.1871674171
Atomization energy at 298.15 K (kcal/mol): -1648.585997219
Atomization enthalpy at 298.15 K (kcal/mol): -1657.475917222
Atomization free energy at 298.15 K (kcal/mol): -1529.903337522