Molecule SMILES: C1CC2=CC3OC3C12
Rotational constants A, B, C (GHz): 4.38479, 2.15127, 1.75131
Dipole moment mu (Debye): 1.5937
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 768.2991
Zero-point vibrational energy (Hartree): 0.132498
Internal energy at 0 K (Hartree): -346.560437
Internal energy at 298.15 K (Hartree): -346.554502
Enthalpy at 298.15 K (Hartree): -346.553558
Free energy at 298.15 K (Hartree): -346.590209
Heat capacity at 298.15 K (cal/mol K): 24.3
Atomization energy at 0 K (kcal/mol): -1610.35752143
Atomization energy at 298.15 K (kcal/mol): -1620.8544919821
Atomization enthalpy at 298.15 K (kcal/mol): -1629.745039494
Atomization free energy at 298.15 K (kcal/mol): -1502.2829013781