Molecule SMILES: CNCC(=O)OCC=O
Rotational constants A, B, C (GHz): 5.9747, 0.61995, 0.6023
Dipole moment mu (Debye): 1.8461
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1834.7175
Zero-point vibrational energy (Hartree): 0.144393
Internal energy at 0 K (Hartree): -476.244072
Internal energy at 298.15 K (Hartree): -476.23369
Enthalpy at 298.15 K (Hartree): -476.232745
Free energy at 298.15 K (Hartree): -476.282208
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -1713.1980889131
Atomization energy at 298.15 K (kcal/mol): -1722.680377412
Atomization enthalpy at 298.15 K (kcal/mol): -1732.7556619161
Atomization free energy at 298.15 K (kcal/mol): -1593.739200583