Molecule SMILES: CC(C)(C(=O)NC)O
Rotational constants A, B, C (GHz): 3.1651, 1.46539, 1.29213
Dipole moment mu (Debye): 2.6648
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1059.1315
Zero-point vibrational energy (Hartree): 0.162916
Internal energy at 0 K (Hartree): -402.242891
Internal energy at 298.15 K (Hartree): -402.232929
Enthalpy at 298.15 K (Hartree): -402.231985
Free energy at 298.15 K (Hartree): -402.27746
Heat capacity at 298.15 K (cal/mol K): 35.608
Atomization energy at 0 K (kcal/mol): -1752.638284581
Atomization energy at 298.15 K (kcal/mol): -1763.272679604
Atomization enthalpy at 298.15 K (kcal/mol): -1773.942215131
Atomization free energy at 298.15 K (kcal/mol): -1626.953251953