Molecule SMILES: C(CO)N(CCO)C=O
Rotational constants A, B, C (GHz): 2.92186, 0.92657, 0.79434
Dipole moment mu (Debye): 4.3285
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1475.1966
Zero-point vibrational energy (Hartree): 0.170111
Internal energy at 0 K (Hartree): -477.433169
Internal energy at 298.15 K (Hartree): -477.422994
Enthalpy at 298.15 K (Hartree): -477.422049
Free energy at 298.15 K (Hartree): -477.469651
Heat capacity at 298.15 K (cal/mol K): 35.888
Atomization energy at 0 K (kcal/mol): -1831.5155383721
Atomization energy at 298.15 K (kcal/mol): -1842.904826722
Atomization enthalpy at 298.15 K (kcal/mol): -1854.166103236
Atomization free energy at 298.15 K (kcal/mol): -1697.647788384