Molecule SMILES: CCOC1C=CC2CC12
Rotational constants A, B, C (GHz): 3.83955, 0.9992, 0.88743
Dipole moment mu (Debye): 0.7789
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1397.7509
Zero-point vibrational energy (Hartree): 0.182723
Internal energy at 0 K (Hartree): -387.077696
Internal energy at 298.15 K (Hartree): -387.068911
Enthalpy at 298.15 K (Hartree): -387.067967
Free energy at 298.15 K (Hartree): -387.111855
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -2030.4089084851
Atomization energy at 298.15 K (kcal/mol): -2043.560869616
Atomization enthalpy at 298.15 K (kcal/mol): -2055.415769644
Atomization free energy at 298.15 K (kcal/mol): -1889.218128467