Molecule SMILES: CC1=CC2CC11OCC21
Rotational constants A, B, C (GHz): 2.27606, 2.18607, 1.51397
Dipole moment mu (Debye): 1.4926
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 952.1605
Zero-point vibrational energy (Hartree): 0.159439
Internal energy at 0 K (Hartree): -385.765243
Internal energy at 298.15 K (Hartree): -385.757832
Enthalpy at 298.15 K (Hartree): -385.756887
Free energy at 298.15 K (Hartree): -385.796636
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1834.6844588221
Atomization energy at 298.15 K (kcal/mol): -1846.9215118311
Atomization enthalpy at 298.15 K (kcal/mol): -1857.58979234
Atomization free energy at 298.15 K (kcal/mol): -1705.1289506821