Molecule SMILES: CC1=CCC2(CCO2)C1
Rotational constants A, B, C (GHz): 3.76742, 1.1041, 1.01184
Dipole moment mu (Debye): 1.599
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1282.6277
Zero-point vibrational energy (Hartree): 0.182594
Internal energy at 0 K (Hartree): -387.096704
Internal energy at 298.15 K (Hartree): -387.088031
Enthalpy at 298.15 K (Hartree): -387.087087
Free energy at 298.15 K (Hartree): -387.130445
Heat capacity at 298.15 K (cal/mol K): 33.083
Atomization energy at 0 K (kcal/mol): -2042.3365995571
Atomization energy at 298.15 K (kcal/mol): -2055.5588416961
Atomization enthalpy at 298.15 K (kcal/mol): -2067.413741724
Atomization free energy at 298.15 K (kcal/mol): -1900.8835207771