Molecule SMILES: CC1CC2(CO2)CC=C1
Rotational constants A, B, C (GHz): 2.78801, 1.32712, 1.02443
Dipole moment mu (Debye): 1.7971
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1230.9028
Zero-point vibrational energy (Hartree): 0.183364
Internal energy at 0 K (Hartree): -387.093895
Internal energy at 298.15 K (Hartree): -387.085528
Enthalpy at 298.15 K (Hartree): -387.084584
Free energy at 298.15 K (Hartree): -387.126635
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -2040.573926776
Atomization energy at 298.15 K (kcal/mol): -2053.9881866691
Atomization enthalpy at 298.15 K (kcal/mol): -2065.843086697
Atomization free energy at 298.15 K (kcal/mol): -1898.4927114871