Molecule SMILES: CCOc1c([nH]cn1)C
Rotational constants A, B, C (GHz): 3.17529, 1.08658, 0.822
Dipole moment mu (Debye): 2.4924
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1414.6594
Zero-point vibrational energy (Hartree): 0.159311
Internal energy at 0 K (Hartree): -419.2516
Internal energy at 298.15 K (Hartree): -419.242113
Enthalpy at 298.15 K (Hartree): -419.241169
Free energy at 298.15 K (Hartree): -419.286812
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1842.3268909331
Atomization energy at 298.15 K (kcal/mol): -1853.25998024
Atomization enthalpy at 298.15 K (kcal/mol): -1863.928888258
Atomization free energy at 298.15 K (kcal/mol): -1714.551625826