Molecule SMILES: C(COCC(=O)N)C=O
Rotational constants A, B, C (GHz): 3.15656, 0.72434, 0.67493
Dipole moment mu (Debye): 1.7614
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1659.2817
Zero-point vibrational energy (Hartree): 0.144926
Internal energy at 0 K (Hartree): -476.248868
Internal energy at 298.15 K (Hartree): -476.238576
Enthalpy at 298.15 K (Hartree): -476.237632
Free energy at 298.15 K (Hartree): -476.286565
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -1716.2076220771
Atomization energy at 298.15 K (kcal/mol): -1725.746386386
Atomization enthalpy at 298.15 K (kcal/mol): -1735.822298399
Atomization free energy at 298.15 K (kcal/mol): -1596.473257296