Molecule SMILES: CC1(O)CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.31007, 1.14044, 1.11187
Dipole moment mu (Debye): 1.1507
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1232.2294
Zero-point vibrational energy (Hartree): 0.181633
Internal energy at 0 K (Hartree): -387.092306
Internal energy at 298.15 K (Hartree): -387.083327
Enthalpy at 298.15 K (Hartree): -387.082383
Free energy at 298.15 K (Hartree): -387.125853
Heat capacity at 298.15 K (cal/mol K): 35.508
Atomization energy at 0 K (kcal/mol): -2039.5768149751
Atomization energy at 298.15 K (kcal/mol): -2052.60703936
Atomization enthalpy at 298.15 K (kcal/mol): -2064.461939388
Atomization free energy at 298.15 K (kcal/mol): -1898.001999449