Molecule SMILES: OC12C=CC3CCC1C23
Rotational constants A, B, C (GHz): 2.99465, 1.76202, 1.44251
Dipole moment mu (Debye): 1.4534
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 958.831
Zero-point vibrational energy (Hartree): 0.161664
Internal energy at 0 K (Hartree): -385.890742
Internal energy at 298.15 K (Hartree): -385.883704
Enthalpy at 298.15 K (Hartree): -385.88276
Free energy at 298.15 K (Hartree): -385.921576
Heat capacity at 298.15 K (cal/mol K): 29.832
Atomization energy at 0 K (kcal/mol): -1913.436210813
Atomization energy at 298.15 K (kcal/mol): -1925.9073246791
Atomization enthalpy at 298.15 K (kcal/mol): -1936.576232697
Atomization free energy at 298.15 K (kcal/mol): -1783.529925142