Molecule SMILES: CC(C)(C)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.36506, 1.26791, 1.01359
Dipole moment mu (Debye): 6.2985
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1260.4808
Zero-point vibrational energy (Hartree): 0.167664
Internal energy at 0 K (Hartree): -440.324028
Internal energy at 298.15 K (Hartree): -440.313738
Enthalpy at 298.15 K (Hartree): -440.312794
Free energy at 298.15 K (Hartree): -440.359417
Heat capacity at 298.15 K (cal/mol K): 37.345
Atomization energy at 0 K (kcal/mol): -1899.704431366
Atomization energy at 298.15 K (kcal/mol): -1911.0221836901
Atomization enthalpy at 298.15 K (kcal/mol): -1922.284087713
Atomization free energy at 298.15 K (kcal/mol): -1765.406837713