Molecule SMILES: OC1CC2=C(C1)C=CO2
Rotational constants A, B, C (GHz): 3.7234, 1.33347, 1.1234
Dipole moment mu (Debye): 1.2395
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1081.9546
Zero-point vibrational energy (Hartree): 0.138425
Internal energy at 0 K (Hartree): -421.856031
Internal energy at 298.15 K (Hartree): -421.848862
Enthalpy at 298.15 K (Hartree): -421.847918
Free energy at 298.15 K (Hartree): -421.887689
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1755.321513065
Atomization energy at 298.15 K (kcal/mol): -1765.9326902551
Atomization enthalpy at 298.15 K (kcal/mol): -1775.415606263
Atomization free energy at 298.15 K (kcal/mol): -1639.0472329101