Molecule SMILES: OC1C2C(C#C)N2C1=O
Rotational constants A, B, C (GHz): 2.1576, 1.67942, 1.59273
Dipole moment mu (Debye): 3.3309
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 935.7569
Zero-point vibrational energy (Hartree): 0.099198
Internal energy at 0 K (Hartree): -436.615496
Internal energy at 298.15 K (Hartree): -436.607596
Enthalpy at 298.15 K (Hartree): -436.606652
Free energy at 298.15 K (Hartree): -436.647852
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1456.1220843201
Atomization energy at 298.15 K (kcal/mol): -1463.6082666901
Atomization enthalpy at 298.15 K (kcal/mol): -1471.312194683
Atomization free energy at 298.15 K (kcal/mol): -1360.034141186