Molecule SMILES: CCC(=O)NC(=O)OC
Rotational constants A, B, C (GHz): 5.22577, 0.74021, 0.65628
Dipole moment mu (Debye): 4.7064
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1710.4143
Zero-point vibrational energy (Hartree): 0.14525
Internal energy at 0 K (Hartree): -476.297005
Internal energy at 298.15 K (Hartree): -476.286529
Enthalpy at 298.15 K (Hartree): -476.285585
Free energy at 298.15 K (Hartree): -476.334235
Heat capacity at 298.15 K (cal/mol K): 34.956
Atomization energy at 0 K (kcal/mol): -1746.4140228101
Atomization energy at 298.15 K (kcal/mol): -1755.837325463
Atomization enthalpy at 298.15 K (kcal/mol): -1765.913237476
Atomization free energy at 298.15 K (kcal/mol): -1626.386611326