Molecule SMILES: CC1N(C)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.4371, 1.47399, 1.03099
Dipole moment mu (Debye): 2.4568
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1196.1562
Zero-point vibrational energy (Hartree): 0.169752
Internal energy at 0 K (Hartree): -440.298486
Internal energy at 298.15 K (Hartree): -440.289111
Enthalpy at 298.15 K (Hartree): -440.288167
Free energy at 298.15 K (Hartree): -440.332399
Heat capacity at 298.15 K (cal/mol K): 35.067
Atomization energy at 0 K (kcal/mol): -1883.6765964881
Atomization energy at 298.15 K (kcal/mol): -1895.568519547
Atomization enthalpy at 298.15 K (kcal/mol): -1906.83042357
Atomization free energy at 298.15 K (kcal/mol): -1748.452799551