Molecule SMILES: C1C=C(CO1)C#CC#N
Rotational constants A, B, C (GHz): 7.92123, 0.64289, 0.5991
Dipole moment mu (Debye): 4.3608
Isotropic polarizability alpha (Bohr^3): 91.22
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1716.7679
Zero-point vibrational energy (Hartree): 0.101287
Internal energy at 0 K (Hartree): -399.540528
Internal energy at 298.15 K (Hartree): -399.532355
Enthalpy at 298.15 K (Hartree): -399.531411
Free energy at 298.15 K (Hartree): -399.574572
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1545.754842371
Atomization energy at 298.15 K (kcal/mol): -1553.0703422931
Atomization enthalpy at 298.15 K (kcal/mol): -1560.774270286
Atomization free energy at 298.15 K (kcal/mol): -1450.982158101