Molecule SMILES: C1CC12CCOCC=C2
Rotational constants A, B, C (GHz): 2.98542, 1.34354, 1.04698
Dipole moment mu (Debye): 1.2771
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1201.9928
Zero-point vibrational energy (Hartree): 0.184342
Internal energy at 0 K (Hartree): -387.077478
Internal energy at 298.15 K (Hartree): -387.06934
Enthalpy at 298.15 K (Hartree): -387.068396
Free energy at 298.15 K (Hartree): -387.110248
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -2030.272111523
Atomization energy at 298.15 K (kcal/mol): -2043.8300709771
Atomization enthalpy at 298.15 K (kcal/mol): -2055.684971005
Atomization free energy at 298.15 K (kcal/mol): -1888.2097215041