Molecule SMILES: O=CC1=CCOC2CC12
Rotational constants A, B, C (GHz): 3.06899, 1.39188, 1.0218
Dipole moment mu (Debye): 2.5519
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1132.2828
Zero-point vibrational energy (Hartree): 0.136311
Internal energy at 0 K (Hartree): -421.825126
Internal energy at 298.15 K (Hartree): -421.81744
Enthalpy at 298.15 K (Hartree): -421.816496
Free energy at 298.15 K (Hartree): -421.85755
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1735.9283474201
Atomization energy at 298.15 K (kcal/mol): -1746.2151024571
Atomization enthalpy at 298.15 K (kcal/mol): -1755.698018465
Atomization free energy at 298.15 K (kcal/mol): -1620.134739159