Molecule SMILES: CCOC1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.6117, 1.08989, 0.98242
Dipole moment mu (Debye): 1.5676
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1290.4926
Zero-point vibrational energy (Hartree): 0.1703
Internal energy at 0 K (Hartree): -403.041374
Internal energy at 298.15 K (Hartree): -403.03288
Enthalpy at 298.15 K (Hartree): -403.031936
Free energy at 298.15 K (Hartree): -403.075069
Heat capacity at 298.15 K (cal/mol K): 32.325
Atomization energy at 0 K (kcal/mol): -1859.0123552431
Atomization energy at 298.15 K (kcal/mol): -1871.45774124
Atomization enthalpy at 298.15 K (kcal/mol): -1882.719645263
Atomization free energy at 298.15 K (kcal/mol): -1723.907785016