Molecule SMILES: NC(=O)C(O)CCC=O
Rotational constants A, B, C (GHz): 3.61382, 0.69841, 0.62723
Dipole moment mu (Debye): 3.6642
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1716.5443
Zero-point vibrational energy (Hartree): 0.144937
Internal energy at 0 K (Hartree): -476.26639
Internal energy at 298.15 K (Hartree): -476.256132
Enthalpy at 298.15 K (Hartree): -476.255187
Free energy at 298.15 K (Hartree): -476.303124
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -1727.2028347751
Atomization energy at 298.15 K (kcal/mol): -1736.76293439
Atomization enthalpy at 298.15 K (kcal/mol): -1746.838218894
Atomization free energy at 298.15 K (kcal/mol): -1606.864178827