Molecule SMILES: OCC(=O)NCC1CO1
Rotational constants A, B, C (GHz): 5.47911, 0.65026, 0.60706
Dipole moment mu (Debye): 3.6814
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1785.7526
Zero-point vibrational energy (Hartree): 0.14636
Internal energy at 0 K (Hartree): -476.223169
Internal energy at 298.15 K (Hartree): -476.213547
Enthalpy at 298.15 K (Hartree): -476.212603
Free energy at 298.15 K (Hartree): -476.259651
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1700.081268286
Atomization energy at 298.15 K (kcal/mol): -1710.040463625
Atomization enthalpy at 298.15 K (kcal/mol): -1720.116375638
Atomization free energy at 298.15 K (kcal/mol): -1579.58448007