Molecule SMILES: CCN(CC(C)O)C=O
Rotational constants A, B, C (GHz): 1.89641, 1.1627, 0.84619
Dipole moment mu (Debye): 3.0204
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1479.4222
Zero-point vibrational energy (Hartree): 0.192075
Internal energy at 0 K (Hartree): -441.515656
Internal energy at 298.15 K (Hartree): -441.504686
Enthalpy at 298.15 K (Hartree): -441.503742
Free energy at 298.15 K (Hartree): -441.552507
Heat capacity at 298.15 K (cal/mol K): 38.945
Atomization energy at 0 K (kcal/mol): -2019.610106104
Atomization energy at 298.15 K (kcal/mol): -2032.278257796
Atomization enthalpy at 298.15 K (kcal/mol): -2044.726153829
Atomization free energy at 298.15 K (kcal/mol): -1872.858968837