Molecule SMILES: CC1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.74611, 1.46374, 1.2745
Dipole moment mu (Debye): 1.9898
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1000.9067
Zero-point vibrational energy (Hartree): 0.15396
Internal energy at 0 K (Hartree): -347.800991
Internal energy at 298.15 K (Hartree): -347.793499
Enthalpy at 298.15 K (Hartree): -347.792555
Free energy at 298.15 K (Hartree): -347.83297
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1760.9647015021
Atomization energy at 298.15 K (kcal/mol): -1772.2617460291
Atomization enthalpy at 298.15 K (kcal/mol): -1782.338285551
Atomization free energy at 298.15 K (kcal/mol): -1640.904032041