Molecule SMILES: OCC(CNC=O)C#C
Rotational constants A, B, C (GHz): 2.14375, 1.03259, 0.723
Dipole moment mu (Debye): 5.3104
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1510.2388
Zero-point vibrational energy (Hartree): 0.145676
Internal energy at 0 K (Hartree): -439.070003
Internal energy at 298.15 K (Hartree): -439.059843
Enthalpy at 298.15 K (Hartree): -439.058898
Free energy at 298.15 K (Hartree): -439.106078
Heat capacity at 298.15 K (cal/mol K): 35.786
Atomization energy at 0 K (kcal/mol): -1740.644077555
Atomization energy at 298.15 K (kcal/mol): -1750.266300561
Atomization enthalpy at 298.15 K (kcal/mol): -1760.341585065
Atomization free energy at 298.15 K (kcal/mol): -1620.1479168481