Molecule SMILES: CC(C)NC(C=O)C=O
Rotational constants A, B, C (GHz): 2.09654, 1.11717, 0.76868
Dipole moment mu (Debye): 2.1352
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1488.1734
Zero-point vibrational energy (Hartree): 0.166898
Internal energy at 0 K (Hartree): -440.296053
Internal energy at 298.15 K (Hartree): -440.285559
Enthalpy at 298.15 K (Hartree): -440.284615
Free energy at 298.15 K (Hartree): -440.332439
Heat capacity at 298.15 K (cal/mol K): 36.884
Atomization energy at 0 K (kcal/mol): -1882.149867091
Atomization energy at 298.15 K (kcal/mol): -1893.339607579
Atomization enthalpy at 298.15 K (kcal/mol): -1904.601511602
Atomization free energy at 298.15 K (kcal/mol): -1748.4778999111