Molecule SMILES: CCOc1c(cco1)N
Rotational constants A, B, C (GHz): 3.10397, 1.1154, 0.85727
Dipole moment mu (Debye): 0.6236
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1360.1333
Zero-point vibrational energy (Hartree): 0.147361
Internal energy at 0 K (Hartree): -439.099217
Internal energy at 298.15 K (Hartree): -439.090042
Enthalpy at 298.15 K (Hartree): -439.089098
Free energy at 298.15 K (Hartree): -439.133914
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -1758.9761254811
Atomization energy at 298.15 K (kcal/mol): -1769.2164448521
Atomization enthalpy at 298.15 K (kcal/mol): -1779.292356865
Atomization free energy at 298.15 K (kcal/mol): -1637.6152573721