Molecule SMILES: C1C=CC2=CCOCC12
Rotational constants A, B, C (GHz): 3.46629, 1.46677, 1.08105
Dipole moment mu (Debye): 1.4265
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1108.9503
Zero-point vibrational energy (Hartree): 0.16248
Internal energy at 0 K (Hartree): -385.912105
Internal energy at 298.15 K (Hartree): -385.904964
Enthalpy at 298.15 K (Hartree): -385.90402
Free energy at 298.15 K (Hartree): -385.943525
Heat capacity at 298.15 K (cal/mol K): 28.886
Atomization energy at 0 K (kcal/mol): -1926.8416855801
Atomization energy at 298.15 K (kcal/mol): -1939.2481660191
Atomization enthalpy at 298.15 K (kcal/mol): -1949.917074037
Atomization free energy at 298.15 K (kcal/mol): -1797.3031201831