Molecule SMILES: COCC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 4.27958, 0.71, 0.64204
Dipole moment mu (Debye): 2.6334
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1727.1008
Zero-point vibrational energy (Hartree): 0.144903
Internal energy at 0 K (Hartree): -476.259015
Internal energy at 298.15 K (Hartree): -476.248902
Enthalpy at 298.15 K (Hartree): -476.247958
Free energy at 298.15 K (Hartree): -476.295589
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -1722.5749559001
Atomization energy at 298.15 K (kcal/mol): -1732.22604432
Atomization enthalpy at 298.15 K (kcal/mol): -1742.301956333
Atomization free energy at 298.15 K (kcal/mol): -1602.135898512