Molecule SMILES: CCOC(C)CNC=O
Rotational constants A, B, C (GHz): 2.60894, 0.79193, 0.64307
Dipole moment mu (Debye): 4.0618
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1782.7857
Zero-point vibrational energy (Hartree): 0.191971
Internal energy at 0 K (Hartree): -441.514681
Internal energy at 298.15 K (Hartree): -441.503602
Enthalpy at 298.15 K (Hartree): -441.502658
Free energy at 298.15 K (Hartree): -441.552627
Heat capacity at 298.15 K (cal/mol K): 38.359
Atomization energy at 0 K (kcal/mol): -2018.9982848291
Atomization energy at 298.15 K (kcal/mol): -2031.59803804
Atomization enthalpy at 298.15 K (kcal/mol): -2044.045934073
Atomization free energy at 298.15 K (kcal/mol): -1872.934269917