Molecule SMILES: CCC(C)NC(=O)CO
Rotational constants A, B, C (GHz): 2.64025, 0.84979, 0.74623
Dipole moment mu (Debye): 4.3446
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1639.4447
Zero-point vibrational energy (Hartree): 0.192028
Internal energy at 0 K (Hartree): -441.527671
Internal energy at 298.15 K (Hartree): -441.516573
Enthalpy at 298.15 K (Hartree): -441.515628
Free energy at 298.15 K (Hartree): -441.565528
Heat capacity at 298.15 K (cal/mol K): 39.175
Atomization energy at 0 K (kcal/mol): -2027.149626739
Atomization energy at 298.15 K (kcal/mol): -2039.7374572791
Atomization enthalpy at 298.15 K (kcal/mol): -2052.184725803
Atomization free energy at 298.15 K (kcal/mol): -1881.029763526