Molecule SMILES: CC(C)(C)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.23826, 1.32455, 1.10042
Dipole moment mu (Debye): 3.7712
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1238.1409
Zero-point vibrational energy (Hartree): 0.191462
Internal energy at 0 K (Hartree): -441.531977
Internal energy at 298.15 K (Hartree): -441.521118
Enthalpy at 298.15 K (Hartree): -441.520174
Free energy at 298.15 K (Hartree): -441.567258
Heat capacity at 298.15 K (cal/mol K): 40.942
Atomization energy at 0 K (kcal/mol): -2029.8516804931
Atomization energy at 298.15 K (kcal/mol): -2042.589485684
Atomization enthalpy at 298.15 K (kcal/mol): -2055.037381717
Atomization free energy at 298.15 K (kcal/mol): -1882.115354096