Molecule SMILES: CC(C)(C(=O)N)O
Rotational constants A, B, C (GHz): 3.38775, 2.35583, 1.99745
Dipole moment mu (Debye): 4.672
Isotropic polarizability alpha (Bohr^3): 56.9
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 738.2224
Zero-point vibrational energy (Hartree): 0.133636
Internal energy at 0 K (Hartree): -362.945802
Internal energy at 298.15 K (Hartree): -362.936966
Enthalpy at 298.15 K (Hartree): -362.936022
Free energy at 298.15 K (Hartree): -362.978979
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1470.4029341421
Atomization energy at 298.15 K (kcal/mol): -1479.077618558
Atomization enthalpy at 298.15 K (kcal/mol): -1487.968793579
Atomization free energy at 298.15 K (kcal/mol): -1366.342489163