Molecule SMILES: C1CC11CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.15664, 1.12601, 1.02418
Dipole moment mu (Debye): 1.9643
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1214.44
Zero-point vibrational energy (Hartree): 0.159413
Internal energy at 0 K (Hartree): -385.86911
Internal energy at 298.15 K (Hartree): -385.861246
Enthalpy at 298.15 K (Hartree): -385.860302
Free energy at 298.15 K (Hartree): -385.902392
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1899.861936125
Atomization energy at 298.15 K (kcal/mol): -1911.8147275571
Atomization enthalpy at 298.15 K (kcal/mol): -1922.483635575
Atomization free energy at 298.15 K (kcal/mol): -1771.4917924861