Molecule SMILES: COCCC1CC1C#N
Rotational constants A, B, C (GHz): 3.54803, 0.69314, 0.6165
Dipole moment mu (Debye): 5.0812
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1816.9441
Zero-point vibrational energy (Hartree): 0.169769
Internal energy at 0 K (Hartree): -403.14147
Internal energy at 298.15 K (Hartree): -403.131484
Enthalpy at 298.15 K (Hartree): -403.13054
Free energy at 298.15 K (Hartree): -403.17772
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -1921.8234961071
Atomization energy at 298.15 K (kcal/mol): -1933.3326386761
Atomization enthalpy at 298.15 K (kcal/mol): -1944.594542699
Atomization free energy at 298.15 K (kcal/mol): -1788.3222113751