Molecule SMILES: CC(=O)NCCCO
Rotational constants A, B, C (GHz): 5.9442, 0.71372, 0.69021
Dipole moment mu (Debye): 2.9941
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1648.5075
Zero-point vibrational energy (Hartree): 0.163644
Internal energy at 0 K (Hartree): -402.231056
Internal energy at 298.15 K (Hartree): -402.220805
Enthalpy at 298.15 K (Hartree): -402.219861
Free energy at 298.15 K (Hartree): -402.268708
Heat capacity at 298.15 K (cal/mol K): 34.246
Atomization energy at 0 K (kcal/mol): -1745.2117155661
Atomization energy at 298.15 K (kcal/mol): -1755.664760488
Atomization enthalpy at 298.15 K (kcal/mol): -1766.334296015
Atomization free energy at 298.15 K (kcal/mol): -1621.461293185