Molecule SMILES: O=CC12CCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.34802, 1.48591, 1.34027
Dipole moment mu (Debye): 2.8951
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 988.5643
Zero-point vibrational energy (Hartree): 0.136754
Internal energy at 0 K (Hartree): -421.832247
Internal energy at 298.15 K (Hartree): -421.825002
Enthalpy at 298.15 K (Hartree): -421.824058
Free energy at 298.15 K (Hartree): -421.864046
Heat capacity at 298.15 K (cal/mol K): 28.442
Atomization energy at 0 K (kcal/mol): -1740.3968390091
Atomization energy at 298.15 K (kcal/mol): -1750.9603255151
Atomization enthalpy at 298.15 K (kcal/mol): -1760.443241523
Atomization free energy at 298.15 K (kcal/mol): -1624.211037623