Molecule SMILES: O=C1C=CC2CCC1C2
Rotational constants A, B, C (GHz): 2.74509, 1.7256, 1.41331
Dipole moment mu (Debye): 3.6938
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 982.8084
Zero-point vibrational energy (Hartree): 0.16328
Internal energy at 0 K (Hartree): -385.942654
Internal energy at 298.15 K (Hartree): -385.935632
Enthalpy at 298.15 K (Hartree): -385.934688
Free energy at 298.15 K (Hartree): -385.974
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1946.0114580211
Atomization energy at 298.15 K (kcal/mol): -1958.4926120311
Atomization enthalpy at 298.15 K (kcal/mol): -1969.161520049
Atomization free energy at 298.15 K (kcal/mol): -1816.426456958