Molecule SMILES: CCOc1c(onn1)N
Rotational constants A, B, C (GHz): 3.39936, 1.07453, 0.82552
Dipole moment mu (Debye): 4.2552
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1352.0168
Zero-point vibrational energy (Hartree): 0.122776
Internal energy at 0 K (Hartree): -471.173823
Internal energy at 298.15 K (Hartree): -471.164761
Enthalpy at 298.15 K (Hartree): -471.163817
Free energy at 298.15 K (Hartree): -471.208905
Heat capacity at 298.15 K (cal/mol K): 32.086
Atomization energy at 0 K (kcal/mol): -1508.5837192471
Atomization energy at 298.15 K (kcal/mol): -1517.116586629
Atomization enthalpy at 298.15 K (kcal/mol): -1526.006506632
Atomization free energy at 298.15 K (kcal/mol): -1400.219190037