Molecule SMILES: CCN(C)CC(=O)CO
Rotational constants A, B, C (GHz): 3.09304, 0.78181, 0.72562
Dipole moment mu (Debye): 3.62
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1671.034
Zero-point vibrational energy (Hartree): 0.191113
Internal energy at 0 K (Hartree): -441.483499
Internal energy at 298.15 K (Hartree): -441.472564
Enthalpy at 298.15 K (Hartree): -441.47162
Free energy at 298.15 K (Hartree): -441.52049
Heat capacity at 298.15 K (cal/mol K): 38.721
Atomization energy at 0 K (kcal/mol): -1999.431299191
Atomization energy at 298.15 K (kcal/mol): -2012.121413698
Atomization enthalpy at 298.15 K (kcal/mol): -2024.569309731
Atomization free energy at 298.15 K (kcal/mol): -1852.768013184