Molecule SMILES: O=CC#CC1OC1C#N
Rotational constants A, B, C (GHz): 3.21848, 0.82363, 0.68963
Dipole moment mu (Debye): 3.3849
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1508.0302
Zero-point vibrational energy (Hartree): 0.074927
Internal energy at 0 K (Hartree): -435.434407
Internal energy at 298.15 K (Hartree): -435.425741
Enthalpy at 298.15 K (Hartree): -435.424796
Free energy at 298.15 K (Hartree): -435.469669
Heat capacity at 298.15 K (cal/mol K): 28.57
Atomization energy at 0 K (kcal/mol): -1342.8297269331
Atomization energy at 298.15 K (kcal/mol): -1348.058131921
Atomization enthalpy at 298.15 K (kcal/mol): -1354.575440395
Atomization free energy at 298.15 K (kcal/mol): -1261.936286725