Molecule SMILES: CC(O)C(=O)NCCO
Rotational constants A, B, C (GHz): 3.16531, 0.81437, 0.6919
Dipole moment mu (Debye): 4.9214
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1636.4079
Zero-point vibrational energy (Hartree): 0.1692
Internal energy at 0 K (Hartree): -477.452638
Internal energy at 298.15 K (Hartree): -477.442019
Enthalpy at 298.15 K (Hartree): -477.441075
Free energy at 298.15 K (Hartree): -477.489677
Heat capacity at 298.15 K (cal/mol K): 37.495
Atomization energy at 0 K (kcal/mol): -1843.732511093
Atomization energy at 298.15 K (kcal/mol): -1854.8431854471
Atomization enthalpy at 298.15 K (kcal/mol): -1866.1050894701
Atomization free energy at 298.15 K (kcal/mol): -1710.214283618