Molecule SMILES: O=C(C#N)C#CC1CO1
Rotational constants A, B, C (GHz): 3.75735, 0.72622, 0.63426
Dipole moment mu (Debye): 4.925
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.3024
LUMO energy (Hartree): -0.1158
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1634.8308
Zero-point vibrational energy (Hartree): 0.075464
Internal energy at 0 K (Hartree): -435.434981
Internal energy at 298.15 K (Hartree): -435.426422
Enthalpy at 298.15 K (Hartree): -435.425478
Free energy at 298.15 K (Hartree): -435.470237
Heat capacity at 298.15 K (cal/mol K): 28.391
Atomization energy at 0 K (kcal/mol): -1343.189917099
Atomization energy at 298.15 K (kcal/mol): -1348.48546555
Atomization enthalpy at 298.15 K (kcal/mol): -1355.003401533
Atomization free energy at 298.15 K (kcal/mol): -1262.292711837