Molecule SMILES: O=CC12CCC=C1CO2
Rotational constants A, B, C (GHz): 2.16419, 1.97326, 1.32161
Dipole moment mu (Debye): 2.6316
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 996.8601
Zero-point vibrational energy (Hartree): 0.135676
Internal energy at 0 K (Hartree): -421.799597
Internal energy at 298.15 K (Hartree): -421.791869
Enthalpy at 298.15 K (Hartree): -421.790925
Free energy at 298.15 K (Hartree): -421.831986
Heat capacity at 298.15 K (cal/mol K): 29.328
Atomization energy at 0 K (kcal/mol): -1719.9086701591
Atomization energy at 298.15 K (kcal/mol): -1730.1690698181
Atomization enthalpy at 298.15 K (kcal/mol): -1739.651985826
Atomization free energy at 298.15 K (kcal/mol): -1604.093099083