Molecule SMILES: O=CC12C=CC3C1OC23
Rotational constants A, B, C (GHz): 3.00347, 1.79456, 1.27583
Dipole moment mu (Debye): 2.6846
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 942.3294
Zero-point vibrational energy (Hartree): 0.111918
Internal energy at 0 K (Hartree): -420.549528
Internal energy at 298.15 K (Hartree): -420.542759
Enthalpy at 298.15 K (Hartree): -420.541815
Free energy at 298.15 K (Hartree): -420.580734
Heat capacity at 298.15 K (cal/mol K): 26.805
Atomization energy at 0 K (kcal/mol): -1563.3307419521
Atomization energy at 298.15 K (kcal/mol): -1572.4158172541
Atomization enthalpy at 298.15 K (kcal/mol): -1580.712741252
Atomization free energy at 298.15 K (kcal/mol): -1460.1437895011