Molecule SMILES: CCOC1C2CC=CC12
Rotational constants A, B, C (GHz): 2.98683, 1.16928, 1.09866
Dipole moment mu (Debye): 0.8016
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1249.8194
Zero-point vibrational energy (Hartree): 0.182798
Internal energy at 0 K (Hartree): -387.080247
Internal energy at 298.15 K (Hartree): -387.071564
Enthalpy at 298.15 K (Hartree): -387.07062
Free energy at 298.15 K (Hartree): -387.114107
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -2032.009683944
Atomization energy at 298.15 K (kcal/mol): -2045.2256509931
Atomization enthalpy at 298.15 K (kcal/mol): -2057.080551021
Atomization free energy at 298.15 K (kcal/mol): -1890.631278735