Molecule SMILES: O=CC12CCC(C1)C=C2
Rotational constants A, B, C (GHz): 3.23668, 1.44877, 1.28753
Dipole moment mu (Debye): 2.7724
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1037.1325
Zero-point vibrational energy (Hartree): 0.161391
Internal energy at 0 K (Hartree): -385.911155
Internal energy at 298.15 K (Hartree): -385.903796
Enthalpy at 298.15 K (Hartree): -385.902852
Free energy at 298.15 K (Hartree): -385.942982
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -1926.2455520301
Atomization energy at 298.15 K (kcal/mol): -1938.5152355071
Atomization enthalpy at 298.15 K (kcal/mol): -1949.184143525
Atomization free energy at 298.15 K (kcal/mol): -1796.962382796