Molecule SMILES: O=C1OC(C#N)C1C#C
Rotational constants A, B, C (GHz): 2.16826, 1.65561, 1.06235
Dipole moment mu (Debye): 3.5186
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1061.4642
Zero-point vibrational energy (Hartree): 0.075916
Internal energy at 0 K (Hartree): -435.472099
Internal energy at 298.15 K (Hartree): -435.464119
Enthalpy at 298.15 K (Hartree): -435.463175
Free energy at 298.15 K (Hartree): -435.505287
Heat capacity at 298.15 K (cal/mol K): 28.18
Atomization energy at 0 K (kcal/mol): -1366.4817961611
Atomization energy at 298.15 K (kcal/mol): -1372.140672323
Atomization enthalpy at 298.15 K (kcal/mol): -1378.658608306
Atomization free energy at 298.15 K (kcal/mol): -1284.286902287