Molecule SMILES: CC#CCOCC(=O)N
Rotational constants A, B, C (GHz): 5.39339, 0.53518, 0.49744
Dipole moment mu (Debye): 3.8061
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 2173.9992
Zero-point vibrational energy (Hartree): 0.14383
Internal energy at 0 K (Hartree): -439.073303
Internal energy at 298.15 K (Hartree): -439.062128
Enthalpy at 298.15 K (Hartree): -439.061184
Free energy at 298.15 K (Hartree): -439.113071
Heat capacity at 298.15 K (cal/mol K): 36.641
Atomization energy at 0 K (kcal/mol): -1742.7148572551
Atomization energy at 298.15 K (kcal/mol): -1751.700158626
Atomization enthalpy at 298.15 K (kcal/mol): -1761.7760706391
Atomization free energy at 298.15 K (kcal/mol): -1624.536087285