Molecule SMILES: COCC(=O)NCCO
Rotational constants A, B, C (GHz): 2.71526, 0.84194, 0.7499
Dipole moment mu (Debye): 2.8205
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1597.9212
Zero-point vibrational energy (Hartree): 0.169343
Internal energy at 0 K (Hartree): -477.434261
Internal energy at 298.15 K (Hartree): -477.423542
Enthalpy at 298.15 K (Hartree): -477.422598
Free energy at 298.15 K (Hartree): -477.471781
Heat capacity at 298.15 K (cal/mol K): 36.808
Atomization energy at 0 K (kcal/mol): -1832.2007782
Atomization energy at 298.15 K (kcal/mol): -1843.248701654
Atomization enthalpy at 298.15 K (kcal/mol): -1854.510605677
Atomization free energy at 298.15 K (kcal/mol): -1698.984382554