Molecule SMILES: CCOc1c([nH]nn1)C
Rotational constants A, B, C (GHz): 3.20755, 1.08689, 0.82435
Dipole moment mu (Debye): 3.2562
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1394.5321
Zero-point vibrational energy (Hartree): 0.147438
Internal energy at 0 K (Hartree): -435.270628
Internal energy at 298.15 K (Hartree): -435.261306
Enthalpy at 298.15 K (Hartree): -435.260362
Free energy at 298.15 K (Hartree): -435.305856
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -1705.6629608411
Atomization energy at 298.15 K (kcal/mol): -1715.81040888
Atomization enthalpy at 298.15 K (kcal/mol): -1725.886320893
Atomization free energy at 298.15 K (kcal/mol): -1584.275109845