Molecule SMILES: C1CC2(CN=CO2)C=C1
Rotational constants A, B, C (GHz): 3.98566, 1.24599, 1.23278
Dipole moment mu (Debye): 2.1942
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1078.4131
Zero-point vibrational energy (Hartree): 0.150079
Internal energy at 0 K (Hartree): -401.978966
Internal energy at 298.15 K (Hartree): -401.971577
Enthalpy at 298.15 K (Hartree): -401.970633
Free energy at 298.15 K (Hartree): -402.011525
Heat capacity at 298.15 K (cal/mol K): 28.446
Atomization energy at 0 K (kcal/mol): -1820.1933934851
Atomization energy at 298.15 K (kcal/mol): -1831.5550714391
Atomization enthalpy at 298.15 K (kcal/mol): -1841.630983452
Atomization free energy at 298.15 K (kcal/mol): -1697.746934806