Molecule SMILES: CCNC(=O)CC(C)O
Rotational constants A, B, C (GHz): 4.42222, 0.68547, 0.62844
Dipole moment mu (Debye): 4.8501
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1862.3243
Zero-point vibrational energy (Hartree): 0.192729
Internal energy at 0 K (Hartree): -441.533708
Internal energy at 298.15 K (Hartree): -441.522887
Enthalpy at 298.15 K (Hartree): -441.521942
Free energy at 298.15 K (Hartree): -441.571349
Heat capacity at 298.15 K (cal/mol K): 38.621
Atomization energy at 0 K (kcal/mol): -2030.937898572
Atomization energy at 298.15 K (kcal/mol): -2043.699549105
Atomization enthalpy at 298.15 K (kcal/mol): -2056.146817629
Atomization free energy at 298.15 K (kcal/mol): -1884.682493415