Molecule SMILES: O=COCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.69817, 1.12504, 0.88985
Dipole moment mu (Debye): 4.4878
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1287.7596
Zero-point vibrational energy (Hartree): 0.121994
Internal energy at 0 K (Hartree): -437.834451
Internal energy at 298.15 K (Hartree): -437.825368
Enthalpy at 298.15 K (Hartree): -437.824424
Free energy at 298.15 K (Hartree): -437.869254
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1593.1756975011
Atomization energy at 298.15 K (kcal/mol): -1601.696642212
Atomization enthalpy at 298.15 K (kcal/mol): -1610.586562215
Atomization free energy at 298.15 K (kcal/mol): -1485.252307118