Molecule SMILES: CCN(C)C(=O)CO
Rotational constants A, B, C (GHz): 3.59643, 1.28959, 1.03601
Dipole moment mu (Debye): 4.4505
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1173.1138
Zero-point vibrational energy (Hartree): 0.16392
Internal energy at 0 K (Hartree): -402.227992
Internal energy at 298.15 K (Hartree): -402.218259
Enthalpy at 298.15 K (Hartree): -402.217315
Free energy at 298.15 K (Hartree): -402.263522
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1743.28902799
Atomization energy at 298.15 K (kcal/mol): -1754.067122574
Atomization enthalpy at 298.15 K (kcal/mol): -1764.736658101
Atomization free energy at 298.15 K (kcal/mol): -1618.207031511