Molecule SMILES: OC1CC2(CO2)CC=C1
Rotational constants A, B, C (GHz): 2.46257, 1.70013, 1.25932
Dipole moment mu (Debye): 3.0123
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1047.5336
Zero-point vibrational energy (Hartree): 0.160307
Internal energy at 0 K (Hartree): -423.020011
Internal energy at 298.15 K (Hartree): -423.012091
Enthalpy at 298.15 K (Hartree): -423.011146
Free energy at 298.15 K (Hartree): -423.052164
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1857.8778189711
Atomization energy at 298.15 K (kcal/mol): -1869.7948423901
Atomization enthalpy at 298.15 K (kcal/mol): -1880.463122899
Atomization free energy at 298.15 K (kcal/mol): -1728.543193999