Molecule SMILES: C(CO)c1c(onn1)N
Rotational constants A, B, C (GHz): 3.09049, 1.2703, 0.94053
Dipole moment mu (Debye): 5.1325
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1187.4228
Zero-point vibrational energy (Hartree): 0.124396
Internal energy at 0 K (Hartree): -471.186574
Internal energy at 298.15 K (Hartree): -471.178183
Enthalpy at 298.15 K (Hartree): -471.177239
Free energy at 298.15 K (Hartree): -471.219717
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1516.585086506
Atomization energy at 298.15 K (kcal/mol): -1525.539012427
Atomization enthalpy at 298.15 K (kcal/mol): -1534.42893243
Atomization free energy at 298.15 K (kcal/mol): -1407.003817345