Molecule SMILES: CC1CCC2(CO2)C=C1
Rotational constants A, B, C (GHz): 3.77732, 1.11228, 0.96994
Dipole moment mu (Debye): 1.9228
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1290.9325
Zero-point vibrational energy (Hartree): 0.18335
Internal energy at 0 K (Hartree): -387.095823
Internal energy at 298.15 K (Hartree): -387.087432
Enthalpy at 298.15 K (Hartree): -387.086488
Free energy at 298.15 K (Hartree): -387.128649
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -2041.7837641281
Atomization energy at 298.15 K (kcal/mol): -2055.1829638051
Atomization enthalpy at 298.15 K (kcal/mol): -2067.037863833
Atomization free energy at 298.15 K (kcal/mol): -1899.7565146131