Molecule SMILES: CN(C)CC(=O)CO
Rotational constants A, B, C (GHz): 3.75899, 1.09387, 1.02829
Dipole moment mu (Debye): 3.5179
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1229.2854
Zero-point vibrational energy (Hartree): 0.162793
Internal energy at 0 K (Hartree): -402.19432
Internal energy at 298.15 K (Hartree): -402.184784
Enthalpy at 298.15 K (Hartree): -402.18384
Free energy at 298.15 K (Hartree): -402.22897
Heat capacity at 298.15 K (cal/mol K): 33.707
Atomization energy at 0 K (kcal/mol): -1722.159544942
Atomization energy at 298.15 K (kcal/mol): -1733.061258799
Atomization enthalpy at 298.15 K (kcal/mol): -1743.730794326
Atomization free energy at 298.15 K (kcal/mol): -1596.525340543