Molecule SMILES: OC1C2C(=O)NC12C#C
Rotational constants A, B, C (GHz): 2.92644, 1.37197, 1.09624
Dipole moment mu (Debye): 3.1268
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1075.9968
Zero-point vibrational energy (Hartree): 0.099112
Internal energy at 0 K (Hartree): -436.63322
Internal energy at 298.15 K (Hartree): -436.625095
Enthalpy at 298.15 K (Hartree): -436.624151
Free energy at 298.15 K (Hartree): -436.66578
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1467.2440538361
Atomization energy at 298.15 K (kcal/mol): -1474.589046681
Atomization enthalpy at 298.15 K (kcal/mol): -1482.292974674
Atomization free energy at 298.15 K (kcal/mol): -1371.284122538