Molecule SMILES: CC1=CCc2c1cco2
Rotational constants A, B, C (GHz): 3.16607, 1.59041, 1.07266
Dipole moment mu (Debye): 0.6117
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1093.464
Zero-point vibrational energy (Hartree): 0.137462
Internal energy at 0 K (Hartree): -384.728706
Internal energy at 298.15 K (Hartree): -384.721351
Enthalpy at 298.15 K (Hartree): -384.720407
Free energy at 298.15 K (Hartree): -384.760301
Heat capacity at 298.15 K (cal/mol K): 28.928
Atomization energy at 0 K (kcal/mol): -1812.0997824031
Atomization energy at 298.15 K (kcal/mol): -1822.5948704281
Atomization enthalpy at 298.15 K (kcal/mol): -1832.077786436
Atomization free energy at 298.15 K (kcal/mol): -1696.0419928531