Molecule SMILES: O=COC(C#C)C#N
Rotational constants A, B, C (GHz): 2.79648, 1.47279, 1.00664
Dipole moment mu (Debye): 4.237
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.305
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1060.6821
Zero-point vibrational energy (Hartree): 0.068966
Internal energy at 0 K (Hartree): -397.373103
Internal energy at 298.15 K (Hartree): -397.365046
Enthalpy at 298.15 K (Hartree): -397.364102
Free energy at 298.15 K (Hartree): -397.406942
Heat capacity at 298.15 K (cal/mol K): 26.847
Atomization energy at 0 K (kcal/mol): -1208.2089661451
Atomization energy at 298.15 K (kcal/mol): -1212.930343861
Atomization enthalpy at 298.15 K (kcal/mol): -1218.855911348
Atomization free energy at 298.15 K (kcal/mol): -1135.549699035