Molecule SMILES: O=C1CC2CCC=C2C1
Rotational constants A, B, C (GHz): 4.02368, 1.20468, 0.97783
Dipole moment mu (Debye): 2.6635
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1201.7146
Zero-point vibrational energy (Hartree): 0.16097
Internal energy at 0 K (Hartree): -385.939592
Internal energy at 298.15 K (Hartree): -385.932041
Enthalpy at 298.15 K (Hartree): -385.931097
Free energy at 298.15 K (Hartree): -385.971913
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1944.0900254631
Atomization energy at 298.15 K (kcal/mol): -1956.2392272121
Atomization enthalpy at 298.15 K (kcal/mol): -1966.90813523
Atomization free energy at 298.15 K (kcal/mol): -1815.116845675