Molecule SMILES: O=C1CC2(CCO2)C=C1
Rotational constants A, B, C (GHz): 4.24288, 1.13079, 1.03921
Dipole moment mu (Debye): 3.6057
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1163.3186
Zero-point vibrational energy (Hartree): 0.136435
Internal energy at 0 K (Hartree): -421.842538
Internal energy at 298.15 K (Hartree): -421.834868
Enthalpy at 298.15 K (Hartree): -421.833924
Free energy at 298.15 K (Hartree): -421.875475
Heat capacity at 298.15 K (cal/mol K): 28.966
Atomization energy at 0 K (kcal/mol): -1746.8545341281
Atomization energy at 298.15 K (kcal/mol): -1757.1513293091
Atomization enthalpy at 298.15 K (kcal/mol): -1766.634245317
Atomization free energy at 298.15 K (kcal/mol): -1631.382837984