Molecule SMILES: C(CCC(=O)N)CCO
Rotational constants A, B, C (GHz): 6.59185, 0.43233, 0.41372
Dipole moment mu (Debye): 4.583
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 2556.1518
Zero-point vibrational energy (Hartree): 0.192006
Internal energy at 0 K (Hartree): -441.522188
Internal energy at 298.15 K (Hartree): -441.51056
Enthalpy at 298.15 K (Hartree): -441.509616
Free energy at 298.15 K (Hartree): -441.56139
Heat capacity at 298.15 K (cal/mol K): 39.548
Atomization energy at 0 K (kcal/mol): -2023.7089948921
Atomization energy at 298.15 K (kcal/mol): -2035.964245662
Atomization enthalpy at 298.15 K (kcal/mol): -2048.412141695
Atomization free energy at 298.15 K (kcal/mol): -1878.4331312841