Molecule SMILES: ON=C1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 5.19525, 0.96695, 0.86685
Dipole moment mu (Debye): 1.5473
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1289.4018
Zero-point vibrational energy (Hartree): 0.123807
Internal energy at 0 K (Hartree): -437.837399
Internal energy at 298.15 K (Hartree): -437.829515
Enthalpy at 298.15 K (Hartree): -437.828571
Free energy at 298.15 K (Hartree): -437.870094
Heat capacity at 298.15 K (cal/mol K): 30.102
Atomization energy at 0 K (kcal/mol): -1595.025594033
Atomization energy at 298.15 K (kcal/mol): -1604.298922035
Atomization enthalpy at 298.15 K (kcal/mol): -1613.188842038
Atomization free energy at 298.15 K (kcal/mol): -1485.779414678