Molecule SMILES: CCCN(C)C(=O)CO
Rotational constants A, B, C (GHz): 3.09453, 0.83222, 0.70019
Dipole moment mu (Debye): 4.436
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1678.4509
Zero-point vibrational energy (Hartree): 0.192227
Internal energy at 0 K (Hartree): -441.516724
Internal energy at 298.15 K (Hartree): -441.505564
Enthalpy at 298.15 K (Hartree): -441.50462
Free energy at 298.15 K (Hartree): -441.55498
Heat capacity at 298.15 K (cal/mol K): 38.519
Atomization energy at 0 K (kcal/mol): -2020.2802857161
Atomization energy at 298.15 K (kcal/mol): -2032.829210698
Atomization enthalpy at 298.15 K (kcal/mol): -2045.277106731
Atomization free energy at 298.15 K (kcal/mol): -1874.410798594