Molecule SMILES: C1OC11CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.56729, 1.35219, 1.12558
Dipole moment mu (Debye): 1.8128
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1115.3613
Zero-point vibrational energy (Hartree): 0.160872
Internal energy at 0 K (Hartree): -385.868893
Internal energy at 298.15 K (Hartree): -385.861358
Enthalpy at 298.15 K (Hartree): -385.860414
Free energy at 298.15 K (Hartree): -385.901652
Heat capacity at 298.15 K (cal/mol K): 30.095
Atomization energy at 0 K (kcal/mol): -1899.7257666721
Atomization energy at 298.15 K (kcal/mol): -1911.8850085651
Atomization enthalpy at 298.15 K (kcal/mol): -1922.553916583
Atomization free energy at 298.15 K (kcal/mol): -1771.0274358261