Molecule SMILES: CCC(CC)(C(=O)N)O
Rotational constants A, B, C (GHz): 1.88369, 1.35383, 1.12962
Dipole moment mu (Debye): 2.6352
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1271.4228
Zero-point vibrational energy (Hartree): 0.191852
Internal energy at 0 K (Hartree): -441.532542
Internal energy at 298.15 K (Hartree): -441.521509
Enthalpy at 298.15 K (Hartree): -441.520565
Free energy at 298.15 K (Hartree): -441.568266
Heat capacity at 298.15 K (cal/mol K): 40.732
Atomization energy at 0 K (kcal/mol): -2030.2062230781
Atomization energy at 298.15 K (kcal/mol): -2042.834841703
Atomization enthalpy at 298.15 K (kcal/mol): -2055.282737736
Atomization free energy at 298.15 K (kcal/mol): -1882.747883168