Molecule SMILES: C#CCOC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.19591, 0.84113, 0.70373
Dipole moment mu (Debye): 2.0094
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1495.0469
Zero-point vibrational energy (Hartree): 0.098122
Internal energy at 0 K (Hartree): -473.839844
Internal energy at 298.15 K (Hartree): -473.83038
Enthalpy at 298.15 K (Hartree): -473.829436
Free energy at 298.15 K (Hartree): -473.875599
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1460.2266206891
Atomization energy at 298.15 K (kcal/mol): -1466.730751474
Atomization enthalpy at 298.15 K (kcal/mol): -1474.434679467
Atomization free energy at 298.15 K (kcal/mol): -1366.015556974