Molecule SMILES: CC1C=CCOC2CC12
Rotational constants A, B, C (GHz): 2.14111, 1.92135, 1.30125
Dipole moment mu (Debye): 1.089
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1067.9794
Zero-point vibrational energy (Hartree): 0.18426
Internal energy at 0 K (Hartree): -387.073203
Internal energy at 298.15 K (Hartree): -387.065169
Enthalpy at 298.15 K (Hartree): -387.064225
Free energy at 298.15 K (Hartree): -387.105268
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -2027.589510548
Atomization energy at 298.15 K (kcal/mol): -2041.2127309381
Atomization enthalpy at 298.15 K (kcal/mol): -2053.067630966
Atomization free energy at 298.15 K (kcal/mol): -1885.0847266841