Molecule SMILES: O=C1CCC=CC2CC12
Rotational constants A, B, C (GHz): 2.11441, 1.99023, 1.21934
Dipole moment mu (Debye): 2.6091
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1058.7648
Zero-point vibrational energy (Hartree): 0.161171
Internal energy at 0 K (Hartree): -385.905345
Internal energy at 298.15 K (Hartree): -385.897591
Enthalpy at 298.15 K (Hartree): -385.896647
Free energy at 298.15 K (Hartree): -385.937768
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1922.5997247401
Atomization energy at 298.15 K (kcal/mol): -1934.6215421621
Atomization enthalpy at 298.15 K (kcal/mol): -1945.29045018
Atomization free energy at 298.15 K (kcal/mol): -1793.6905508701