Molecule SMILES: O=C1CC2(CO2)CC=C1
Rotational constants A, B, C (GHz): 2.84169, 1.47914, 1.10827
Dipole moment mu (Debye): 4.2565
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1091.115
Zero-point vibrational energy (Hartree): 0.136321
Internal energy at 0 K (Hartree): -421.842855
Internal energy at 298.15 K (Hartree): -421.835261
Enthalpy at 298.15 K (Hartree): -421.834317
Free energy at 298.15 K (Hartree): -421.875114
Heat capacity at 298.15 K (cal/mol K): 29.423
Atomization energy at 0 K (kcal/mol): -1747.053454481
Atomization energy at 298.15 K (kcal/mol): -1757.3979403461
Atomization enthalpy at 298.15 K (kcal/mol): -1766.880856354
Atomization free energy at 298.15 K (kcal/mol): -1631.156307235