Molecule SMILES: CCC(=N)OC(=O)CO
Rotational constants A, B, C (GHz): 3.32492, 0.8743, 0.72698
Dipole moment mu (Debye): 2.4774
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1552.4428
Zero-point vibrational energy (Hartree): 0.144836
Internal energy at 0 K (Hartree): -476.2608
Internal energy at 298.15 K (Hartree): -476.250588
Enthalpy at 298.15 K (Hartree): -476.249643
Free energy at 298.15 K (Hartree): -476.297523
Heat capacity at 298.15 K (cal/mol K): 35.043
Atomization energy at 0 K (kcal/mol): -1723.6950594651
Atomization energy at 298.15 K (kcal/mol): -1733.284024494
Atomization enthalpy at 298.15 K (kcal/mol): -1743.359308998
Atomization free energy at 298.15 K (kcal/mol): -1603.349500918