Molecule SMILES: O=CC1=CC2CC2OC1
Rotational constants A, B, C (GHz): 3.85349, 1.19896, 1.00864
Dipole moment mu (Debye): 4.0364
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1161.3169
Zero-point vibrational energy (Hartree): 0.136748
Internal energy at 0 K (Hartree): -421.827301
Internal energy at 298.15 K (Hartree): -421.819782
Enthalpy at 298.15 K (Hartree): -421.818838
Free energy at 298.15 K (Hartree): -421.859398
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1737.293179495
Atomization energy at 298.15 K (kcal/mol): -1747.6847285351
Atomization enthalpy at 298.15 K (kcal/mol): -1757.167644543
Atomization free energy at 298.15 K (kcal/mol): -1621.294375791