Molecule SMILES: OC1CC2CCC=C12
Rotational constants A, B, C (GHz): 4.10904, 1.72742, 1.35178
Dipole moment mu (Debye): 1.4344
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 935.4721
Zero-point vibrational energy (Hartree): 0.155177
Internal energy at 0 K (Hartree): -347.784545
Internal energy at 298.15 K (Hartree): -347.777358
Enthalpy at 298.15 K (Hartree): -347.776414
Free energy at 298.15 K (Hartree): -347.815771
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1750.644688488
Atomization energy at 298.15 K (kcal/mol): -1762.1331232601
Atomization enthalpy at 298.15 K (kcal/mol): -1772.209662782
Atomization free energy at 298.15 K (kcal/mol): -1630.11150475